REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zjz_1_B DATA FIRST_RESID 33 DATA SEQUENCE EVKLLLLGAG ESGKSTIVKQ MKIIHEAGYS EEECKQYKAV VYSNTIQSII DATA SEQUENCE AIIRAMGRLK IDFGDAARAD DARQLFVLAG AAEEGFMTAE LAGVIKRLWK DATA SEQUENCE DSGVQACFNR SREYQLNDSA AYYLNDLDRI AQPNYIPTQQ DVLRTRVKTT DATA SEQUENCE GIVETHFTFK DLHFKMFDVG GQRSERKKWI HCFEGVTAII FCVALSDYDL DATA SEQUENCE VLXXXXXMNR MHESMKLFDS ICNNKWFTDT SIILFLNKKD LFEEKIKKSP DATA SEQUENCE LTICYPEYAG SNTYEEAAAY IQCQFEDLNK RKDTKEIYTH FTCATDTKNV DATA SEQUENCE QFVFDAVTDV IIKNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.494 176.600 -0.176 0.000 1.382 33 E CA 0.000 56.336 56.400 -0.106 0.000 0.976 33 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 34 V N 1.038 120.763 119.914 -0.314 0.000 2.628 34 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 34 V C -0.529 175.497 176.094 -0.113 0.000 1.045 34 V CA -0.898 61.244 62.300 -0.263 0.000 0.905 34 V CB 1.662 33.204 31.823 -0.469 0.000 0.997 34 V HN 0.580 nan 8.190 nan 0.000 0.436 35 K N 3.998 124.415 120.400 0.029 0.000 2.299 35 K HA 0.610 4.930 4.320 -0.000 0.000 0.268 35 K C -1.351 175.346 176.600 0.162 0.000 1.075 35 K CA -0.450 55.943 56.287 0.177 0.000 0.936 35 K CB 1.238 33.888 32.500 0.249 0.000 1.228 35 K HN 0.536 nan 8.250 nan 0.000 0.454 36 L N 3.491 124.826 121.223 0.187 0.000 2.307 36 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 36 L C -0.762 176.171 176.870 0.105 0.000 1.051 36 L CA -0.617 54.318 54.840 0.158 0.000 0.804 36 L CB 1.094 43.308 42.059 0.259 0.000 1.197 36 L HN 0.415 nan 8.230 nan 0.000 0.431 37 L N 4.658 125.867 121.223 -0.023 0.000 2.324 37 L HA 0.438 4.778 4.340 -0.000 0.000 0.274 37 L C -0.952 175.859 176.870 -0.099 0.000 1.012 37 L CA -0.284 54.472 54.840 -0.141 0.000 0.859 37 L CB 0.707 42.544 42.059 -0.369 0.000 1.224 37 L HN 0.277 nan 8.230 nan 0.000 0.429 38 L N 6.079 127.270 121.223 -0.054 0.000 2.462 38 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 38 L C -0.039 176.783 176.870 -0.080 0.000 1.166 38 L CA 0.632 55.426 54.840 -0.077 0.000 0.880 38 L CB 0.455 42.488 42.059 -0.042 0.000 1.142 38 L HN 0.678 nan 8.230 nan 0.000 0.473 39 L N 2.100 123.238 121.223 -0.141 0.000 2.322 39 L HA 0.918 5.258 4.340 -0.000 0.000 0.252 39 L C 0.114 176.667 176.870 -0.527 0.000 1.055 39 L CA -0.788 53.952 54.840 -0.168 0.000 0.849 39 L CB 2.295 44.357 42.059 0.005 0.000 1.446 39 L HN 0.717 nan 8.230 nan 0.000 0.416 40 G N 0.148 108.578 108.800 -0.617 0.000 2.428 40 G HA2 0.343 4.303 3.960 -0.000 0.000 0.681 40 G HA3 0.343 4.303 3.960 -0.000 0.000 0.681 40 G C -0.873 173.848 174.900 -0.297 0.000 1.340 40 G CA -0.422 44.121 45.100 -0.928 0.000 0.915 40 G HN 0.893 nan 8.290 nan 0.000 0.645 41 A N -0.067 122.664 122.820 -0.147 0.000 2.536 41 A HA 0.638 4.958 4.320 -0.000 0.000 0.234 41 A C 1.533 179.103 177.584 -0.023 0.000 1.076 41 A CA 1.287 53.319 52.037 -0.008 0.000 0.769 41 A CB 0.012 19.049 19.000 0.061 0.000 1.020 41 A HN 2.471 nan 8.150 nan 0.000 0.508 42 G N -0.773 108.036 108.800 0.016 0.000 2.491 42 G HA2 0.400 4.360 3.960 -0.000 0.000 0.238 42 G HA3 0.400 4.360 3.960 -0.000 0.000 0.238 42 G C 0.300 175.206 174.900 0.011 0.000 1.277 42 G CA 0.543 45.654 45.100 0.018 0.000 0.851 42 G HN 1.052 nan 8.290 nan 0.000 0.573 43 E N -0.668 119.536 120.200 0.007 0.000 3.801 43 E HA -0.309 4.041 4.350 -0.000 0.000 0.319 43 E C 1.820 178.417 176.600 -0.005 0.000 0.784 43 E CA 0.954 57.356 56.400 0.004 0.000 1.183 43 E CB -1.510 28.197 29.700 0.011 0.000 1.601 43 E HN 0.669 nan 8.360 nan 0.000 0.441 44 S N -0.877 114.810 115.700 -0.022 0.000 2.461 44 S HA 0.208 4.678 4.470 -0.000 0.000 0.228 44 S C 1.592 176.178 174.600 -0.024 0.000 1.005 44 S CA 0.858 59.038 58.200 -0.034 0.000 0.942 44 S CB 0.894 64.038 63.200 -0.094 0.000 0.776 44 S HN 0.916 nan 8.310 nan 0.000 0.514 45 G N 0.715 109.503 108.800 -0.021 0.000 2.151 45 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.140 45 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.140 45 G C 0.576 175.476 174.900 0.000 0.000 1.020 45 G CA 0.116 45.213 45.100 -0.006 0.000 0.688 45 G HN 0.400 nan 8.290 nan 0.000 0.500 46 K N 1.173 121.561 120.400 -0.021 0.000 2.032 46 K HA -0.008 4.312 4.320 -0.000 0.000 0.209 46 K C 2.699 179.299 176.600 0.001 0.000 1.048 46 K CA 2.049 58.324 56.287 -0.019 0.000 0.927 46 K CB -0.337 32.144 32.500 -0.031 0.000 0.712 46 K HN 0.343 nan 8.250 nan 0.000 0.441 47 S N 0.150 115.854 115.700 0.007 0.000 2.359 47 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 47 S C 1.999 176.600 174.600 0.001 0.000 1.035 47 S CA 1.901 60.110 58.200 0.015 0.000 1.018 47 S CB -0.652 62.563 63.200 0.025 0.000 0.876 47 S HN 0.382 nan 8.310 nan 0.000 0.448 48 T N 2.628 117.173 114.554 -0.014 0.000 2.788 48 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 48 T C 1.656 176.336 174.700 -0.035 0.000 1.044 48 T CA 0.835 62.911 62.100 -0.039 0.000 1.139 48 T CB -0.282 68.555 68.868 -0.052 0.000 0.867 48 T HN 0.196 nan 8.240 nan 0.000 0.454 49 I N 1.202 121.769 120.570 -0.005 0.000 2.315 49 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 49 I C 2.506 178.590 176.117 -0.056 0.000 1.117 49 I CA 0.755 62.058 61.300 0.004 0.000 1.404 49 I CB -1.334 36.721 38.000 0.092 0.000 1.071 49 I HN 0.135 nan 8.210 nan 0.000 0.419 50 V N 1.152 121.046 119.914 -0.032 0.000 2.261 50 V HA -0.295 3.824 4.120 -0.000 0.000 0.246 50 V C 2.477 178.535 176.094 -0.059 0.000 1.047 50 V CA 1.741 64.018 62.300 -0.038 0.000 1.015 50 V CB -0.853 30.973 31.823 0.004 0.000 0.642 50 V HN 0.373 nan 8.190 nan 0.000 0.446 51 K N -0.334 120.061 120.400 -0.008 0.000 2.074 51 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 51 K C 2.311 178.890 176.600 -0.035 0.000 1.048 51 K CA 1.574 57.896 56.287 0.058 0.000 0.926 51 K CB -0.310 32.225 32.500 0.059 0.000 0.713 51 K HN 0.410 nan 8.250 nan 0.000 0.444 52 Q N 0.011 119.745 119.800 -0.111 0.000 2.181 52 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 52 Q C 2.112 177.914 176.000 -0.331 0.000 0.980 52 Q CA 1.190 56.878 55.803 -0.191 0.000 0.862 52 Q CB -0.123 28.507 28.738 -0.180 0.000 0.905 52 Q HN 0.366 nan 8.270 nan 0.000 0.429 53 M N 0.545 119.903 119.600 -0.403 0.000 2.117 53 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 53 M C 2.450 178.432 176.300 -0.530 0.000 1.065 53 M CA 2.033 56.918 55.300 -0.691 0.000 1.114 53 M CB -1.320 30.775 32.600 -0.841 0.000 1.361 53 M HN 0.201 nan 8.290 nan 0.000 0.408 54 K N 0.936 121.139 120.400 -0.328 0.000 1.991 54 K HA -0.105 4.215 4.320 -0.000 0.000 0.212 54 K C 1.883 178.299 176.600 -0.306 0.000 1.049 54 K CA 2.034 58.151 56.287 -0.284 0.000 0.932 54 K CB -1.599 30.721 32.500 -0.299 0.000 0.717 54 K HN 0.471 nan 8.250 nan 0.000 0.441 55 I N 0.071 120.485 120.570 -0.259 0.000 2.335 55 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 55 I C 2.468 178.411 176.117 -0.290 0.000 1.129 55 I CA 1.501 62.672 61.300 -0.214 0.000 1.402 55 I CB -0.194 37.741 38.000 -0.107 0.000 1.069 55 I HN 0.269 nan 8.210 nan 0.000 0.424 56 I N -0.922 119.395 120.570 -0.423 0.000 2.867 56 I HA -0.148 4.022 4.170 -0.000 0.000 0.265 56 I C 2.074 177.708 176.117 -0.805 0.000 1.162 56 I CA 0.967 61.892 61.300 -0.624 0.000 1.471 56 I CB -0.106 37.414 38.000 -0.799 0.000 1.123 56 I HN 0.197 nan 8.210 nan 0.000 0.440 57 H N -0.263 118.537 119.070 -0.449 0.000 2.430 57 H HA 0.051 4.607 4.556 -0.000 0.000 0.297 57 H C 1.982 177.217 175.328 -0.155 0.000 1.016 57 H CA 0.609 56.459 56.048 -0.331 0.000 1.294 57 H CB 0.247 29.733 29.762 -0.460 0.000 1.465 57 H HN 0.192 nan 8.280 nan 0.000 0.547 58 E N 0.460 120.633 120.200 -0.045 0.000 2.011 58 E HA 0.127 4.477 4.350 -0.000 0.000 0.191 58 E C 1.317 177.877 176.600 -0.066 0.000 0.979 58 E CA 1.245 57.636 56.400 -0.015 0.000 0.822 58 E CB 0.106 29.799 29.700 -0.011 0.000 0.782 58 E HN 0.356 nan 8.360 nan 0.000 0.459 59 A N 0.073 122.818 122.820 -0.126 0.000 1.570 59 A HA 0.512 4.832 4.320 -0.000 0.000 0.212 59 A C 1.011 178.498 177.584 -0.161 0.000 1.855 59 A CA 0.858 52.822 52.037 -0.122 0.000 1.415 59 A CB 0.993 19.935 19.000 -0.097 0.000 1.376 59 A HN 0.624 nan 8.150 nan 0.000 0.370 60 G N -1.265 107.386 108.800 -0.249 0.000 2.253 60 G HA2 0.163 4.123 3.960 -0.000 0.000 0.190 60 G HA3 0.163 4.123 3.960 -0.000 0.000 0.190 60 G C -1.226 173.366 174.900 -0.513 0.000 1.274 60 G CA -0.094 44.834 45.100 -0.285 0.000 1.275 60 G HN 0.780 nan 8.290 nan 0.000 0.518 61 Y N 1.995 122.258 120.300 -0.062 0.000 2.349 61 Y HA 0.599 5.149 4.550 -0.000 0.000 0.324 61 Y C 0.892 176.774 175.900 -0.031 0.000 1.005 61 Y CA -0.121 57.955 58.100 -0.039 0.000 1.240 61 Y CB 1.879 40.303 38.460 -0.059 0.000 1.117 61 Y HN 0.848 nan 8.280 nan 0.000 0.463 62 S N 0.570 116.312 115.700 0.071 0.000 2.573 62 S HA -0.025 4.445 4.470 -0.000 0.000 0.277 62 S C 1.288 175.925 174.600 0.062 0.000 1.346 62 S CA -0.283 57.943 58.200 0.043 0.000 1.034 62 S CB 1.103 64.315 63.200 0.020 0.000 0.879 62 S HN 0.893 nan 8.310 nan 0.000 0.528 63 E N 0.397 120.615 120.200 0.029 0.000 2.219 63 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 63 E C 1.679 178.287 176.600 0.013 0.000 0.998 63 E CA 1.494 57.902 56.400 0.013 0.000 0.818 63 E CB -0.075 29.623 29.700 -0.002 0.000 0.741 63 E HN 0.803 nan 8.360 nan 0.000 0.477 64 E N 0.897 121.111 120.200 0.023 0.000 2.015 64 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 64 E C 1.734 178.365 176.600 0.051 0.000 0.991 64 E CA 1.660 58.073 56.400 0.022 0.000 0.802 64 E CB -0.047 29.663 29.700 0.017 0.000 0.759 64 E HN 0.305 nan 8.360 nan 0.000 0.447 65 E N -0.475 119.783 120.200 0.097 0.000 2.097 65 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 65 E C 2.318 179.063 176.600 0.243 0.000 1.000 65 E CA 1.343 57.856 56.400 0.188 0.000 0.804 65 E CB -0.280 29.592 29.700 0.288 0.000 0.740 65 E HN 0.364 nan 8.360 nan 0.000 0.454 66 C N 0.919 120.325 119.300 0.177 0.000 2.413 66 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 66 C C 3.018 178.042 174.990 0.058 0.000 1.236 66 C CA 1.689 60.762 59.018 0.091 0.000 1.735 66 C CB -1.178 26.548 27.740 -0.023 0.000 2.031 66 C HN 0.582 nan 8.230 nan 0.000 0.474 67 K N 0.435 120.827 120.400 -0.013 0.000 2.189 67 K HA -0.308 4.012 4.320 -0.000 0.000 0.207 67 K C 1.610 178.185 176.600 -0.042 0.000 1.046 67 K CA 2.326 58.573 56.287 -0.066 0.000 0.928 67 K CB -1.084 31.387 32.500 -0.048 0.000 0.720 67 K HN 0.806 nan 8.250 nan 0.000 0.458 68 Q N -1.349 118.444 119.800 -0.011 0.000 2.096 68 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 68 Q C 1.762 177.654 176.000 -0.181 0.000 0.982 68 Q CA 1.840 57.579 55.803 -0.107 0.000 0.850 68 Q CB -0.283 28.350 28.738 -0.175 0.000 0.901 68 Q HN 0.861 nan 8.270 nan 0.000 0.422 69 Y N 0.828 121.061 120.300 -0.112 0.000 2.578 69 Y HA -0.007 4.543 4.550 -0.000 0.000 0.297 69 Y C 1.683 177.467 175.900 -0.193 0.000 1.176 69 Y CA 0.308 58.325 58.100 -0.138 0.000 1.315 69 Y CB -0.018 38.346 38.460 -0.161 0.000 1.031 69 Y HN 0.017 nan 8.280 nan 0.000 0.524 70 K N 0.237 120.575 120.400 -0.104 0.000 2.032 70 K HA -0.230 4.089 4.320 -0.000 0.000 0.209 70 K C 2.387 178.781 176.600 -0.344 0.000 1.048 70 K CA 1.419 57.538 56.287 -0.281 0.000 0.927 70 K CB -0.317 32.088 32.500 -0.158 0.000 0.712 70 K HN 0.341 nan 8.250 nan 0.000 0.441 71 A N 0.967 123.749 122.820 -0.063 0.000 1.933 71 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 71 A C 2.366 179.948 177.584 -0.004 0.000 1.175 71 A CA 1.344 53.420 52.037 0.066 0.000 0.628 71 A CB -0.538 18.498 19.000 0.061 0.000 0.814 71 A HN 0.081 nan 8.150 nan 0.000 0.444 72 V N -0.428 119.455 119.914 -0.050 0.000 2.358 72 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 72 V C 2.557 178.586 176.094 -0.108 0.000 1.047 72 V CA 1.893 64.176 62.300 -0.028 0.000 1.035 72 V CB -0.788 31.068 31.823 0.055 0.000 0.658 72 V HN 0.367 nan 8.190 nan 0.000 0.452 73 V N -0.900 118.870 119.914 -0.239 0.000 2.295 73 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 73 V C 2.300 178.138 176.094 -0.427 0.000 1.049 73 V CA 2.062 64.038 62.300 -0.540 0.000 1.024 73 V CB -0.839 30.627 31.823 -0.594 0.000 0.648 73 V HN 0.480 nan 8.190 nan 0.000 0.447 74 Y N 0.384 120.571 120.300 -0.187 0.000 2.128 74 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 74 Y C 2.987 178.798 175.900 -0.149 0.000 1.154 74 Y CA 1.356 59.356 58.100 -0.166 0.000 1.149 74 Y CB -1.334 37.062 38.460 -0.106 0.000 0.976 74 Y HN 0.208 nan 8.280 nan 0.000 0.505 75 S N -0.009 115.722 115.700 0.053 0.000 2.359 75 S HA -0.258 4.212 4.470 -0.000 0.000 0.222 75 S C 1.927 176.514 174.600 -0.022 0.000 1.038 75 S CA 1.906 60.111 58.200 0.009 0.000 1.051 75 S CB -0.621 62.584 63.200 0.010 0.000 0.944 75 S HN 0.631 nan 8.310 nan 0.000 0.433 76 N N -0.276 118.397 118.700 -0.045 0.000 2.018 76 N HA -0.122 4.617 4.740 -0.000 0.000 0.196 76 N C 1.824 177.326 175.510 -0.013 0.000 1.043 76 N CA 1.907 54.952 53.050 -0.009 0.000 0.856 76 N CB -0.451 38.053 38.487 0.029 0.000 1.042 76 N HN 0.421 nan 8.380 nan 0.000 0.423 77 T N 1.745 116.245 114.554 -0.090 0.000 2.624 77 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 77 T C 2.005 176.659 174.700 -0.077 0.000 1.041 77 T CA 1.188 63.242 62.100 -0.076 0.000 1.159 77 T CB -0.460 68.338 68.868 -0.117 0.000 0.863 77 T HN 0.210 nan 8.240 nan 0.000 0.434 78 I N 0.920 121.448 120.570 -0.070 0.000 2.226 78 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 78 I C 2.932 178.998 176.117 -0.085 0.000 1.100 78 I CA 1.362 62.610 61.300 -0.087 0.000 1.374 78 I CB -0.498 37.448 38.000 -0.091 0.000 1.057 78 I HN 0.328 nan 8.210 nan 0.000 0.413 79 Q N 0.741 120.508 119.800 -0.056 0.000 2.061 79 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 79 Q C 2.358 178.350 176.000 -0.013 0.000 0.984 79 Q CA 2.237 58.018 55.803 -0.036 0.000 0.846 79 Q CB 0.062 28.796 28.738 -0.007 0.000 0.902 79 Q HN 0.420 nan 8.270 nan 0.000 0.421 80 S N 0.640 116.336 115.700 -0.007 0.000 2.353 80 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 80 S C 1.828 176.432 174.600 0.007 0.000 1.035 80 S CA 1.060 59.265 58.200 0.008 0.000 1.025 80 S CB -0.273 62.910 63.200 -0.030 0.000 0.902 80 S HN 0.401 nan 8.310 nan 0.000 0.440 81 I N 1.666 122.206 120.570 -0.050 0.000 2.315 81 I HA -0.065 4.105 4.170 -0.000 0.000 0.248 81 I C 1.969 178.103 176.117 0.028 0.000 1.117 81 I CA 1.132 62.425 61.300 -0.010 0.000 1.404 81 I CB -0.910 37.067 38.000 -0.038 0.000 1.071 81 I HN 0.283 nan 8.210 nan 0.000 0.419 82 I N 0.576 121.121 120.570 -0.041 0.000 2.179 82 I HA -0.305 3.864 4.170 -0.000 0.000 0.242 82 I C 2.681 178.809 176.117 0.019 0.000 1.088 82 I CA 1.335 62.580 61.300 -0.091 0.000 1.357 82 I CB -0.464 37.374 38.000 -0.270 0.000 1.051 82 I HN 0.164 nan 8.210 nan 0.000 0.409 83 A N 1.173 124.020 122.820 0.045 0.000 1.892 83 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 83 A C 2.274 179.923 177.584 0.107 0.000 1.188 83 A CA 1.759 53.860 52.037 0.106 0.000 0.631 83 A CB -0.928 18.171 19.000 0.164 0.000 0.822 83 A HN 0.392 nan 8.150 nan 0.000 0.447 84 I N -0.480 120.198 120.570 0.181 0.000 2.127 84 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 84 I C 2.405 178.533 176.117 0.017 0.000 1.075 84 I CA 1.535 62.947 61.300 0.187 0.000 1.334 84 I CB -0.361 37.830 38.000 0.318 0.000 1.040 84 I HN 0.326 nan 8.210 nan 0.000 0.405 85 I N 0.286 120.899 120.570 0.072 0.000 2.179 85 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 85 I C 2.630 178.767 176.117 0.033 0.000 1.088 85 I CA 1.284 62.616 61.300 0.054 0.000 1.357 85 I CB -0.366 37.753 38.000 0.199 0.000 1.051 85 I HN 0.176 nan 8.210 nan 0.000 0.409 86 R N 0.957 121.518 120.500 0.101 0.000 2.357 86 R HA -0.083 4.257 4.340 -0.000 0.000 0.202 86 R C 1.838 178.101 176.300 -0.062 0.000 1.047 86 R CA 0.946 57.104 56.100 0.097 0.000 1.034 86 R CB 0.014 30.427 30.300 0.188 0.000 0.875 86 R HN 0.388 nan 8.270 nan 0.000 0.473 87 A N -0.134 122.563 122.820 -0.206 0.000 1.973 87 A HA 0.059 4.379 4.320 -0.000 0.000 0.210 87 A C 1.927 179.323 177.584 -0.313 0.000 1.200 87 A CA 0.088 51.865 52.037 -0.434 0.000 0.707 87 A CB -0.074 18.237 19.000 -1.149 0.000 0.862 87 A HN 0.276 nan 8.150 nan 0.000 0.461 88 M N 0.115 119.566 119.600 -0.248 0.000 2.143 88 M HA -0.176 4.304 4.480 -0.000 0.000 0.258 88 M C 2.206 178.413 176.300 -0.156 0.000 1.071 88 M CA 1.593 56.763 55.300 -0.218 0.000 1.088 88 M CB -0.601 31.802 32.600 -0.328 0.000 1.360 88 M HN 0.523 nan 8.290 nan 0.000 0.404 89 G N 0.107 108.836 108.800 -0.117 0.000 2.484 89 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.215 89 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.215 89 G C 1.732 176.596 174.900 -0.059 0.000 1.219 89 G CA 1.851 46.913 45.100 -0.063 0.000 0.791 89 G HN 0.478 nan 8.290 nan 0.000 0.550 90 R N 0.552 121.010 120.500 -0.070 0.000 2.094 90 R HA 0.151 4.491 4.340 -0.000 0.000 0.239 90 R C 2.544 178.814 176.300 -0.050 0.000 1.137 90 R CA 1.717 57.786 56.100 -0.053 0.000 0.943 90 R CB -1.468 28.799 30.300 -0.056 0.000 0.850 90 R HN 0.429 nan 8.270 nan 0.000 0.433 91 L N 0.420 121.597 121.223 -0.077 0.000 2.675 91 L HA 0.129 4.469 4.340 -0.000 0.000 0.238 91 L C 1.221 178.068 176.870 -0.040 0.000 1.155 91 L CA 0.620 55.431 54.840 -0.049 0.000 0.881 91 L CB -1.272 40.754 42.059 -0.055 0.000 1.008 91 L HN 0.717 nan 8.230 nan 0.000 0.443 92 K N 1.369 121.742 120.400 -0.045 0.000 5.617 92 K HA -0.189 4.130 4.320 -0.000 0.000 0.401 92 K C -0.670 175.909 176.600 -0.036 0.000 0.978 92 K CA 1.438 57.706 56.287 -0.032 0.000 1.200 92 K CB -2.334 30.157 32.500 -0.015 0.000 1.863 92 K HN 0.517 nan 8.250 nan 0.000 0.382 93 I N 0.799 121.333 120.570 -0.059 0.000 2.775 93 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 93 I C -1.380 174.679 176.117 -0.095 0.000 1.287 93 I CA -0.924 60.337 61.300 -0.065 0.000 1.029 93 I CB 1.969 39.923 38.000 -0.076 0.000 1.282 93 I HN 0.548 nan 8.210 nan 0.000 0.426 94 D N 5.867 126.245 120.400 -0.038 0.000 2.229 94 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 94 D C -0.696 175.614 176.300 0.017 0.000 1.027 94 D CA 0.126 54.147 54.000 0.036 0.000 0.923 94 D CB 0.907 41.770 40.800 0.105 0.000 1.174 94 D HN 0.170 nan 8.370 nan 0.000 0.443 95 F N 0.359 120.318 119.950 0.016 0.000 2.539 95 F HA 0.270 4.797 4.527 -0.000 0.000 0.340 95 F C 1.898 177.706 175.800 0.012 0.000 1.185 95 F CA -0.126 57.887 58.000 0.021 0.000 1.333 95 F CB 0.130 39.144 39.000 0.022 0.000 1.152 95 F HN 0.403 nan 8.300 nan 0.000 0.602 96 G N 0.020 108.936 108.800 0.193 0.000 2.679 96 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 96 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 96 G C 0.068 175.027 174.900 0.100 0.000 1.315 96 G CA 0.331 45.493 45.100 0.104 0.000 0.836 96 G HN 0.603 nan 8.290 nan 0.000 0.580 97 D N 1.571 122.024 120.400 0.088 0.000 2.348 97 D HA 0.348 4.988 4.640 -0.000 0.000 0.259 97 D C 1.739 178.064 176.300 0.042 0.000 1.296 97 D CA 0.391 54.421 54.000 0.050 0.000 0.931 97 D CB 1.055 41.874 40.800 0.033 0.000 1.067 97 D HN 0.178 nan 8.370 nan 0.000 0.503 98 A N 4.314 127.151 122.820 0.029 0.000 2.023 98 A HA -0.284 4.036 4.320 -0.000 0.000 0.223 98 A C 2.115 179.650 177.584 -0.081 0.000 1.180 98 A CA 2.277 54.312 52.037 -0.005 0.000 0.659 98 A CB -0.447 18.551 19.000 -0.003 0.000 0.817 98 A HN 0.669 nan 8.150 nan 0.000 0.466 99 A N -0.934 121.848 122.820 -0.064 0.000 2.067 99 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 99 A C 1.930 179.429 177.584 -0.140 0.000 1.158 99 A CA 1.097 53.081 52.037 -0.088 0.000 0.661 99 A CB -0.370 18.601 19.000 -0.048 0.000 0.801 99 A HN 0.429 nan 8.150 nan 0.000 0.452 100 R N 0.064 120.475 120.500 -0.148 0.000 2.303 100 R HA -0.050 4.290 4.340 -0.000 0.000 0.225 100 R C 2.035 178.037 176.300 -0.496 0.000 1.114 100 R CA 0.999 56.993 56.100 -0.177 0.000 1.007 100 R CB -1.256 29.063 30.300 0.031 0.000 0.861 100 R HN 0.547 nan 8.270 nan 0.000 0.471 101 A N 1.457 123.877 122.820 -0.666 0.000 1.978 101 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 101 A C 1.723 179.088 177.584 -0.365 0.000 1.170 101 A CA 1.631 53.214 52.037 -0.757 0.000 0.636 101 A CB -0.198 18.516 19.000 -0.477 0.000 0.810 101 A HN 0.221 nan 8.150 nan 0.000 0.448 102 D N -0.061 120.204 120.400 -0.225 0.000 2.103 102 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 102 D C 1.074 177.331 176.300 -0.071 0.000 0.978 102 D CA 1.286 55.215 54.000 -0.118 0.000 0.829 102 D CB -0.334 40.416 40.800 -0.083 0.000 0.981 102 D HN 0.398 nan 8.370 nan 0.000 0.464 103 D N 1.119 121.481 120.400 -0.063 0.000 2.178 103 D HA -0.106 4.533 4.640 -0.000 0.000 0.201 103 D C 2.034 178.370 176.300 0.060 0.000 0.980 103 D CA 0.666 54.669 54.000 0.005 0.000 0.842 103 D CB -0.020 40.794 40.800 0.024 0.000 0.948 103 D HN 0.089 nan 8.370 nan 0.000 0.472 104 A N 1.491 124.335 122.820 0.041 0.000 1.851 104 A HA -0.230 4.089 4.320 -0.000 0.000 0.216 104 A C 2.533 180.235 177.584 0.196 0.000 1.195 104 A CA 3.041 55.188 52.037 0.183 0.000 0.622 104 A CB -1.079 18.023 19.000 0.170 0.000 0.831 104 A HN 0.311 nan 8.150 nan 0.000 0.444 105 R N -1.102 119.429 120.500 0.052 0.000 2.096 105 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 105 R C 2.143 178.508 176.300 0.109 0.000 1.127 105 R CA 1.868 57.982 56.100 0.023 0.000 0.968 105 R CB -1.274 28.999 30.300 -0.045 0.000 0.861 105 R HN 0.683 nan 8.270 nan 0.000 0.440 106 Q N -0.105 119.743 119.800 0.081 0.000 2.096 106 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 106 Q C 2.278 178.344 176.000 0.110 0.000 0.982 106 Q CA 1.705 57.551 55.803 0.072 0.000 0.850 106 Q CB -0.403 28.357 28.738 0.036 0.000 0.901 106 Q HN 0.494 nan 8.270 nan 0.000 0.422 107 L N 0.281 121.596 121.223 0.153 0.000 1.997 107 L HA -0.221 4.118 4.340 -0.000 0.000 0.216 107 L C 2.070 179.000 176.870 0.101 0.000 1.074 107 L CA 1.919 56.831 54.840 0.120 0.000 0.763 107 L CB -0.998 41.158 42.059 0.161 0.000 0.890 107 L HN 0.059 nan 8.230 nan 0.000 0.434 108 F N -0.241 119.717 119.950 0.014 0.000 2.051 108 F HA -0.201 4.326 4.527 -0.000 0.000 0.296 108 F C 2.618 178.420 175.800 0.002 0.000 1.122 108 F CA 2.296 60.302 58.000 0.011 0.000 1.201 108 F CB -1.524 37.486 39.000 0.018 0.000 0.978 108 F HN 0.163 nan 8.300 nan 0.000 0.472 109 V N -1.190 118.850 119.914 0.210 0.000 2.380 109 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 109 V C 2.059 178.185 176.094 0.053 0.000 1.063 109 V CA 1.732 64.095 62.300 0.105 0.000 1.055 109 V CB -1.012 30.855 31.823 0.073 0.000 0.657 109 V HN 0.279 nan 8.190 nan 0.000 0.455 110 L N 0.563 121.807 121.223 0.035 0.000 2.341 110 L HA 0.380 4.720 4.340 -0.000 0.000 0.214 110 L C 2.680 179.526 176.870 -0.039 0.000 1.115 110 L CA 1.566 56.400 54.840 -0.010 0.000 0.820 110 L CB -1.133 40.911 42.059 -0.026 0.000 0.944 110 L HN 0.419 nan 8.230 nan 0.000 0.452 111 A N -0.884 121.908 122.820 -0.046 0.000 2.016 111 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 111 A C 2.333 179.888 177.584 -0.048 0.000 1.162 111 A CA 1.167 53.155 52.037 -0.082 0.000 0.662 111 A CB -0.862 18.045 19.000 -0.155 0.000 0.812 111 A HN 0.393 nan 8.150 nan 0.000 0.450 112 G N -0.403 108.390 108.800 -0.011 0.000 2.394 112 G HA2 0.131 4.091 3.960 -0.000 0.000 0.214 112 G HA3 0.131 4.091 3.960 -0.000 0.000 0.214 112 G C 1.407 176.309 174.900 0.004 0.000 1.176 112 G CA 0.895 46.000 45.100 0.007 0.000 0.786 112 G HN 0.791 nan 8.290 nan 0.000 0.533 113 A N 0.230 123.051 122.820 0.003 0.000 2.302 113 A HA 0.710 5.030 4.320 -0.000 0.000 0.219 113 A C 1.327 178.910 177.584 -0.002 0.000 1.243 113 A CA 0.636 52.677 52.037 0.006 0.000 0.856 113 A CB -0.413 18.594 19.000 0.012 0.000 0.893 113 A HN 0.724 nan 8.150 nan 0.000 0.491 114 A N 0.803 123.609 122.820 -0.023 0.000 2.515 114 A HA 0.298 4.618 4.320 -0.000 0.000 0.263 114 A C 0.297 177.876 177.584 -0.009 0.000 1.096 114 A CA -0.049 51.959 52.037 -0.047 0.000 0.769 114 A CB -0.018 18.934 19.000 -0.079 0.000 1.040 114 A HN 0.290 nan 8.150 nan 0.000 0.505 115 E N 3.038 123.254 120.200 0.026 0.000 1.865 115 E HA 0.052 4.402 4.350 -0.000 0.000 0.269 115 E C -0.098 176.557 176.600 0.092 0.000 1.177 115 E CA 0.087 56.537 56.400 0.084 0.000 0.932 115 E CB -0.009 29.791 29.700 0.167 0.000 1.066 115 E HN 0.733 nan 8.360 nan 0.000 0.405 116 E N 0.548 120.787 120.200 0.065 0.000 2.708 116 E HA -0.026 4.324 4.350 -0.000 0.000 0.260 116 E C 0.970 177.659 176.600 0.148 0.000 0.937 116 E CA 1.037 57.490 56.400 0.088 0.000 0.953 116 E CB 0.299 30.036 29.700 0.060 0.000 0.915 116 E HN 0.806 nan 8.360 nan 0.000 0.487 117 G N 2.530 111.474 108.800 0.241 0.000 2.195 117 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.224 117 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.224 117 G C -0.398 174.787 174.900 0.475 0.000 0.990 117 G CA -0.007 45.275 45.100 0.303 0.000 0.639 117 G HN 0.485 nan 8.290 nan 0.000 0.514 118 F N 0.541 120.554 119.950 0.105 0.000 2.628 118 F HA 0.796 5.323 4.527 -0.000 0.000 0.309 118 F C -0.884 174.636 175.800 -0.467 0.000 1.108 118 F CA -1.365 56.566 58.000 -0.114 0.000 0.971 118 F CB 1.586 40.565 39.000 -0.035 0.000 1.279 118 F HN 0.163 nan 8.300 nan 0.000 0.441 119 M N 5.434 124.005 119.600 -1.714 0.000 2.393 119 M HA 0.459 4.939 4.480 -0.000 0.000 0.316 119 M C -0.932 174.517 176.300 -1.418 0.000 1.087 119 M CA -0.523 53.919 55.300 -1.429 0.000 0.937 119 M CB 2.028 33.889 32.600 -1.232 0.000 1.668 119 M HN 0.856 nan 8.290 nan 0.000 0.438 120 T N 1.794 115.801 114.554 -0.912 0.000 2.897 120 T HA 0.501 4.851 4.350 -0.000 0.000 0.294 120 T C 1.034 175.578 174.700 -0.261 0.000 1.004 120 T CA -0.212 61.603 62.100 -0.474 0.000 1.106 120 T CB 1.432 70.175 68.868 -0.209 0.000 0.949 120 T HN 0.767 nan 8.240 nan 0.000 0.520 121 A N 1.431 124.176 122.820 -0.126 0.000 2.076 121 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 121 A C 2.224 179.769 177.584 -0.065 0.000 1.160 121 A CA 1.749 53.741 52.037 -0.074 0.000 0.653 121 A CB -0.926 18.064 19.000 -0.017 0.000 0.801 121 A HN 1.043 nan 8.150 nan 0.000 0.455 122 E N -0.511 119.652 120.200 -0.063 0.000 2.017 122 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 122 E C 1.917 178.481 176.600 -0.060 0.000 0.997 122 E CA 1.443 57.816 56.400 -0.045 0.000 0.804 122 E CB -0.242 29.437 29.700 -0.035 0.000 0.757 122 E HN 0.440 nan 8.360 nan 0.000 0.448 123 L N 1.134 122.297 121.223 -0.099 0.000 2.017 123 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 123 L C 2.369 179.179 176.870 -0.099 0.000 1.073 123 L CA 2.273 57.050 54.840 -0.105 0.000 0.745 123 L CB -0.882 41.078 42.059 -0.165 0.000 0.894 123 L HN 0.228 nan 8.230 nan 0.000 0.432 124 A N -0.598 122.144 122.820 -0.130 0.000 1.948 124 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 124 A C 2.316 179.870 177.584 -0.050 0.000 1.177 124 A CA 1.859 53.834 52.037 -0.103 0.000 0.636 124 A CB -1.582 17.350 19.000 -0.113 0.000 0.815 124 A HN 0.565 nan 8.150 nan 0.000 0.449 125 G N -0.850 107.926 108.800 -0.039 0.000 2.394 125 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.215 125 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.215 125 G C 1.496 176.399 174.900 0.005 0.000 1.165 125 G CA 1.088 46.181 45.100 -0.012 0.000 0.784 125 G HN 0.327 nan 8.290 nan 0.000 0.535 126 V N 1.219 121.133 119.914 -0.001 0.000 2.255 126 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 126 V C 2.767 178.889 176.094 0.047 0.000 1.051 126 V CA 1.601 63.914 62.300 0.022 0.000 1.018 126 V CB -0.481 31.352 31.823 0.017 0.000 0.641 126 V HN 0.269 nan 8.190 nan 0.000 0.445 127 I N -0.127 120.458 120.570 0.025 0.000 2.127 127 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 127 I C 2.425 178.600 176.117 0.096 0.000 1.075 127 I CA 1.618 62.942 61.300 0.040 0.000 1.334 127 I CB -0.736 37.249 38.000 -0.025 0.000 1.040 127 I HN 0.221 nan 8.210 nan 0.000 0.405 128 K N 0.021 120.464 120.400 0.070 0.000 2.044 128 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 128 K C 2.314 178.987 176.600 0.123 0.000 1.049 128 K CA 1.682 58.032 56.287 0.105 0.000 0.927 128 K CB -0.278 32.253 32.500 0.052 0.000 0.713 128 K HN 0.289 nan 8.250 nan 0.000 0.443 129 R N 0.545 121.097 120.500 0.087 0.000 2.092 129 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 129 R C 2.389 178.757 176.300 0.113 0.000 1.119 129 R CA 0.949 57.095 56.100 0.077 0.000 0.970 129 R CB -0.255 30.076 30.300 0.052 0.000 0.864 129 R HN 0.172 nan 8.270 nan 0.000 0.440 130 L N -0.793 120.524 121.223 0.156 0.000 2.056 130 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 130 L C 2.390 179.412 176.870 0.253 0.000 1.078 130 L CA 1.145 56.112 54.840 0.213 0.000 0.749 130 L CB -0.472 41.723 42.059 0.227 0.000 0.901 130 L HN 0.412 nan 8.230 nan 0.000 0.433 131 W N 1.445 122.751 121.300 0.012 0.000 2.374 131 W HA -0.185 4.475 4.660 -0.000 0.000 0.288 131 W C 1.583 178.079 176.519 -0.038 0.000 1.218 131 W CA 0.896 58.222 57.345 -0.033 0.000 1.245 131 W CB 0.250 29.673 29.460 -0.061 0.000 1.126 131 W HN 0.060 nan 8.180 nan 0.000 0.545 132 K N 0.651 121.038 120.400 -0.022 0.000 2.469 132 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 132 K C -0.550 175.998 176.600 -0.086 0.000 1.028 132 K CA -0.024 56.178 56.287 -0.142 0.000 1.170 132 K CB -0.137 32.326 32.500 -0.062 0.000 0.874 132 K HN -0.005 nan 8.250 nan 0.000 0.507 133 D N -0.529 119.850 120.400 -0.035 0.000 2.264 133 D HA 0.087 4.727 4.640 -0.000 0.000 0.249 133 D C 0.753 177.038 176.300 -0.025 0.000 1.070 133 D CA -0.011 54.000 54.000 0.018 0.000 0.912 133 D CB 1.342 42.214 40.800 0.119 0.000 1.193 133 D HN -0.178 nan 8.370 nan 0.000 0.427 134 S N 1.724 117.423 115.700 -0.002 0.000 2.343 134 S HA -0.082 4.388 4.470 -0.000 0.000 0.219 134 S C 2.004 176.600 174.600 -0.007 0.000 1.033 134 S CA 1.048 59.239 58.200 -0.014 0.000 1.014 134 S CB -0.577 62.626 63.200 0.004 0.000 0.915 134 S HN 0.721 nan 8.310 nan 0.000 0.435 135 G N 1.132 109.939 108.800 0.012 0.000 2.432 135 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 135 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 135 G C 1.420 176.295 174.900 -0.042 0.000 1.135 135 G CA 0.871 45.959 45.100 -0.020 0.000 0.767 135 G HN 0.409 nan 8.290 nan 0.000 0.550 136 V N 0.309 120.210 119.914 -0.022 0.000 2.358 136 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 136 V C 2.906 179.059 176.094 0.098 0.000 1.047 136 V CA 1.613 63.929 62.300 0.027 0.000 1.035 136 V CB -0.287 31.597 31.823 0.102 0.000 0.658 136 V HN 0.281 nan 8.190 nan 0.000 0.452 137 Q N -0.235 119.567 119.800 0.003 0.000 2.224 137 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 137 Q C 2.389 178.466 176.000 0.129 0.000 0.970 137 Q CA 1.604 57.398 55.803 -0.016 0.000 0.865 137 Q CB -0.479 28.146 28.738 -0.188 0.000 0.922 137 Q HN 0.662 nan 8.270 nan 0.000 0.445 138 A N 0.001 122.862 122.820 0.069 0.000 1.930 138 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 138 A C 2.445 180.087 177.584 0.097 0.000 1.175 138 A CA 1.368 53.442 52.037 0.062 0.000 0.627 138 A CB -1.002 18.011 19.000 0.022 0.000 0.815 138 A HN 0.495 nan 8.150 nan 0.000 0.443 139 C N -1.438 117.934 119.300 0.120 0.000 2.457 139 C HA -0.028 4.432 4.460 -0.000 0.000 0.278 139 C C 2.445 177.626 174.990 0.317 0.000 1.309 139 C CA 0.941 60.059 59.018 0.166 0.000 1.735 139 C CB -1.596 26.195 27.740 0.086 0.000 1.992 139 C HN 0.666 nan 8.230 nan 0.000 0.493 140 F N 2.376 122.452 119.950 0.210 0.000 2.161 140 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 140 F C 2.109 177.994 175.800 0.143 0.000 1.089 140 F CA 2.177 60.328 58.000 0.252 0.000 1.282 140 F CB -0.497 38.690 39.000 0.312 0.000 1.010 140 F HN 0.265 nan 8.300 nan 0.000 0.485 141 N N 0.600 119.247 118.700 -0.089 0.000 2.396 141 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 141 N C 1.060 176.471 175.510 -0.164 0.000 1.028 141 N CA 0.753 53.671 53.050 -0.219 0.000 0.893 141 N CB -0.307 38.161 38.487 -0.032 0.000 0.967 141 N HN 0.414 nan 8.380 nan 0.000 0.440 142 R N 0.633 121.110 120.500 -0.039 0.000 2.555 142 R HA 0.151 4.491 4.340 -0.000 0.000 0.272 142 R C 1.632 177.923 176.300 -0.015 0.000 1.089 142 R CA -0.149 55.957 56.100 0.011 0.000 1.126 142 R CB 0.080 30.439 30.300 0.099 0.000 1.250 142 R HN 0.055 nan 8.270 nan 0.000 0.551 143 S N 2.107 117.653 115.700 -0.257 0.000 2.380 143 S HA -0.268 4.202 4.470 -0.000 0.000 0.229 143 S C 2.055 176.232 174.600 -0.706 0.000 1.043 143 S CA 1.894 59.697 58.200 -0.662 0.000 1.038 143 S CB 0.016 62.877 63.200 -0.566 0.000 0.872 143 S HN 0.574 nan 8.310 nan 0.000 0.456 144 R N 0.815 121.092 120.500 -0.373 0.000 2.159 144 R HA -0.048 4.292 4.340 -0.000 0.000 0.237 144 R C 1.635 177.828 176.300 -0.179 0.000 1.131 144 R CA 1.888 57.826 56.100 -0.270 0.000 0.982 144 R CB -0.769 29.407 30.300 -0.208 0.000 0.868 144 R HN 0.495 nan 8.270 nan 0.000 0.453 145 E N 0.146 120.297 120.200 -0.082 0.000 2.533 145 E HA -0.057 4.292 4.350 -0.000 0.000 0.201 145 E C -0.590 176.168 176.600 0.263 0.000 1.097 145 E CA 0.581 57.043 56.400 0.104 0.000 0.887 145 E CB -0.131 29.676 29.700 0.177 0.000 0.855 145 E HN 0.591 nan 8.360 nan 0.000 0.540 146 Y N -3.374 116.914 120.300 -0.019 0.000 2.963 146 Y HA 0.453 5.003 4.550 -0.000 0.000 0.322 146 Y C -1.251 174.648 175.900 -0.001 0.000 1.553 146 Y CA -1.618 56.480 58.100 -0.003 0.000 1.098 146 Y CB 0.571 39.036 38.460 0.009 0.000 2.098 146 Y HN -0.398 nan 8.280 nan 0.000 0.413 147 Q N 1.276 121.188 119.800 0.187 0.000 2.314 147 Q HA 0.653 4.993 4.340 -0.000 0.000 0.259 147 Q C -1.914 174.132 176.000 0.076 0.000 0.951 147 Q CA -0.383 55.459 55.803 0.064 0.000 0.909 147 Q CB 1.591 30.387 28.738 0.096 0.000 1.236 147 Q HN 0.661 nan 8.270 nan 0.000 0.444 148 L N 3.348 124.544 121.223 -0.046 0.000 2.493 148 L HA 0.518 4.858 4.340 -0.000 0.000 0.265 148 L C -1.306 175.569 176.870 0.008 0.000 0.954 148 L CA -0.474 54.369 54.840 0.006 0.000 0.844 148 L CB 1.953 43.974 42.059 -0.064 0.000 1.302 148 L HN 0.541 nan 8.230 nan 0.000 0.405 149 N N 3.145 121.872 118.700 0.046 0.000 2.356 149 N HA -0.027 4.713 4.740 -0.000 0.000 0.252 149 N C 0.379 175.910 175.510 0.034 0.000 1.241 149 N CA 0.262 53.337 53.050 0.041 0.000 0.861 149 N CB 0.788 39.313 38.487 0.063 0.000 1.075 149 N HN 0.651 nan 8.380 nan 0.000 0.461 150 D N 0.919 121.325 120.400 0.011 0.000 2.149 150 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 150 D C 0.849 177.150 176.300 0.002 0.000 0.990 150 D CA 1.342 55.345 54.000 0.004 0.000 0.839 150 D CB 0.096 40.886 40.800 -0.016 0.000 0.948 150 D HN 0.396 nan 8.370 nan 0.000 0.460 151 S N 0.526 116.201 115.700 -0.041 0.000 2.607 151 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 151 S C 1.940 176.515 174.600 -0.041 0.000 0.969 151 S CA 0.361 58.478 58.200 -0.138 0.000 0.927 151 S CB 0.164 63.192 63.200 -0.287 0.000 0.772 151 S HN 0.305 nan 8.310 nan 0.000 0.533 152 A N 2.516 125.361 122.820 0.042 0.000 1.873 152 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 152 A C 2.417 179.928 177.584 -0.121 0.000 1.269 152 A CA 2.186 54.229 52.037 0.010 0.000 0.671 152 A CB -1.535 17.528 19.000 0.104 0.000 0.842 152 A HN 0.584 nan 8.150 nan 0.000 0.460 153 A N -1.926 120.908 122.820 0.024 0.000 1.883 153 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 153 A C 2.172 179.751 177.584 -0.008 0.000 1.186 153 A CA 2.060 54.091 52.037 -0.011 0.000 0.624 153 A CB -1.029 18.148 19.000 0.296 0.000 0.822 153 A HN 0.963 nan 8.150 nan 0.000 0.444 154 Y N -0.753 119.473 120.300 -0.123 0.000 2.081 154 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 154 Y C 2.186 177.967 175.900 -0.198 0.000 1.163 154 Y CA 2.099 60.085 58.100 -0.190 0.000 1.135 154 Y CB -0.675 37.590 38.460 -0.325 0.000 0.970 154 Y HN 0.439 nan 8.280 nan 0.000 0.498 155 Y N -1.384 118.983 120.300 0.110 0.000 2.109 155 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 155 Y C 2.417 178.170 175.900 -0.244 0.000 1.131 155 Y CA 0.509 58.578 58.100 -0.050 0.000 1.121 155 Y CB -0.539 37.912 38.460 -0.016 0.000 0.987 155 Y HN 0.116 nan 8.280 nan 0.000 0.495 156 L N 0.815 121.889 121.223 -0.249 0.000 2.010 156 L HA -0.340 4.000 4.340 -0.000 0.000 0.219 156 L C 1.908 178.611 176.870 -0.277 0.000 1.077 156 L CA 1.716 56.181 54.840 -0.626 0.000 0.773 156 L CB -1.472 39.479 42.059 -1.846 0.000 0.892 156 L HN 0.337 nan 8.230 nan 0.000 0.436 157 N N 0.013 118.690 118.700 -0.038 0.000 2.043 157 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 157 N C 1.162 176.659 175.510 -0.020 0.000 1.037 157 N CA 1.558 54.690 53.050 0.135 0.000 0.851 157 N CB -0.507 38.032 38.487 0.088 0.000 1.027 157 N HN 0.378 nan 8.380 nan 0.000 0.422 158 D N 0.357 120.672 120.400 -0.141 0.000 2.355 158 D HA 0.001 4.641 4.640 -0.000 0.000 0.253 158 D C 1.467 177.694 176.300 -0.122 0.000 1.187 158 D CA -0.140 53.765 54.000 -0.157 0.000 0.900 158 D CB -0.186 40.456 40.800 -0.263 0.000 0.915 158 D HN 0.046 nan 8.370 nan 0.000 0.516 159 L N 0.463 121.635 121.223 -0.086 0.000 2.127 159 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 159 L C 1.395 178.213 176.870 -0.087 0.000 1.089 159 L CA 1.776 56.562 54.840 -0.090 0.000 0.757 159 L CB -0.223 41.802 42.059 -0.058 0.000 0.899 159 L HN 0.084 nan 8.230 nan 0.000 0.434 160 D N -0.881 119.483 120.400 -0.059 0.000 2.144 160 D HA -0.232 4.408 4.640 -0.000 0.000 0.199 160 D C 2.165 178.427 176.300 -0.063 0.000 0.984 160 D CA 1.254 55.227 54.000 -0.045 0.000 0.834 160 D CB -0.048 40.737 40.800 -0.025 0.000 0.955 160 D HN 0.415 nan 8.370 nan 0.000 0.465 161 R N 0.700 121.142 120.500 -0.096 0.000 2.073 161 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 161 R C 2.443 178.583 176.300 -0.267 0.000 1.120 161 R CA 0.586 56.624 56.100 -0.103 0.000 0.967 161 R CB -0.122 30.129 30.300 -0.082 0.000 0.862 161 R HN 0.115 nan 8.270 nan 0.000 0.436 162 I N 0.783 121.075 120.570 -0.463 0.000 2.439 162 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 162 I C 2.348 178.289 176.117 -0.294 0.000 1.139 162 I CA 0.886 61.656 61.300 -0.883 0.000 1.438 162 I CB -0.208 37.406 38.000 -0.643 0.000 1.085 162 I HN 0.257 nan 8.210 nan 0.000 0.427 163 A N -0.127 122.618 122.820 -0.125 0.000 2.067 163 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 163 A C 1.205 178.806 177.584 0.028 0.000 1.158 163 A CA 0.610 52.620 52.037 -0.044 0.000 0.661 163 A CB -0.287 18.674 19.000 -0.064 0.000 0.801 163 A HN 0.311 nan 8.150 nan 0.000 0.452 164 Q N -0.035 119.802 119.800 0.062 0.000 2.333 164 Q HA 0.041 4.381 4.340 -0.000 0.000 0.299 164 Q C -1.504 174.638 176.000 0.236 0.000 1.067 164 Q CA -1.278 54.605 55.803 0.134 0.000 0.943 164 Q CB 0.134 28.959 28.738 0.146 0.000 1.233 164 Q HN 0.341 nan 8.270 nan 0.000 0.401 165 P HA -0.119 nan 4.420 nan 0.000 0.220 165 P C 0.496 177.943 177.300 0.245 0.000 1.152 165 P CA 1.155 64.426 63.100 0.286 0.000 0.812 165 P CB 0.339 32.175 31.700 0.227 0.000 0.792 166 N N -0.918 117.894 118.700 0.187 0.000 2.336 166 N HA -0.113 4.627 4.740 -0.000 0.000 0.189 166 N C 0.645 176.241 175.510 0.143 0.000 1.113 166 N CA -0.468 52.661 53.050 0.132 0.000 0.858 166 N CB -1.313 37.227 38.487 0.088 0.000 0.970 166 N HN 0.116 nan 8.380 nan 0.000 0.471 167 Y N 2.543 122.900 120.300 0.095 0.000 2.996 167 Y HA -0.022 4.528 4.550 -0.000 0.000 0.347 167 Y C -0.241 175.687 175.900 0.047 0.000 1.276 167 Y CA -0.266 57.877 58.100 0.072 0.000 1.601 167 Y CB 0.243 38.758 38.460 0.092 0.000 1.193 167 Y HN -0.028 nan 8.280 nan 0.000 0.582 168 I N 9.782 130.090 120.570 -0.436 0.000 2.359 168 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 168 I C -2.296 173.434 176.117 -0.645 0.000 1.018 168 I CA -2.540 58.439 61.300 -0.536 0.000 1.173 168 I CB 1.066 38.958 38.000 -0.181 0.000 1.326 168 I HN 0.558 nan 8.210 nan 0.000 0.462 169 P HA -0.023 nan 4.420 nan 0.000 0.261 169 P C 0.230 177.483 177.300 -0.078 0.000 1.183 169 P CA 0.322 63.249 63.100 -0.288 0.000 0.761 169 P CB 0.847 32.419 31.700 -0.213 0.000 0.785 170 T N 1.963 116.556 114.554 0.065 0.000 2.788 170 T HA 0.029 4.379 4.350 -0.000 0.000 0.287 170 T C 1.670 176.339 174.700 -0.052 0.000 1.007 170 T CA -0.203 61.912 62.100 0.026 0.000 1.005 170 T CB 0.293 69.210 68.868 0.082 0.000 1.012 170 T HN 0.369 nan 8.240 nan 0.000 0.530 171 Q N 0.475 120.237 119.800 -0.063 0.000 2.112 171 Q HA -0.211 4.128 4.340 -0.000 0.000 0.206 171 Q C 2.156 178.053 176.000 -0.172 0.000 0.987 171 Q CA 1.879 57.603 55.803 -0.131 0.000 0.858 171 Q CB -0.146 28.570 28.738 -0.037 0.000 0.905 171 Q HN 0.646 nan 8.270 nan 0.000 0.420 172 Q N 1.087 120.837 119.800 -0.083 0.000 2.084 172 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 172 Q C 1.294 177.194 176.000 -0.166 0.000 0.978 172 Q CA 1.753 57.491 55.803 -0.108 0.000 0.844 172 Q CB -0.082 28.668 28.738 0.021 0.000 0.898 172 Q HN 0.302 nan 8.270 nan 0.000 0.426 173 D N -0.843 119.559 120.400 0.004 0.000 2.104 173 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 173 D C 1.891 178.156 176.300 -0.059 0.000 0.994 173 D CA 1.608 55.696 54.000 0.146 0.000 0.830 173 D CB -0.310 40.656 40.800 0.278 0.000 0.959 173 D HN 0.190 nan 8.370 nan 0.000 0.452 174 V N 1.006 120.730 119.914 -0.316 0.000 2.295 174 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 174 V C 2.673 178.437 176.094 -0.551 0.000 1.049 174 V CA 1.178 63.051 62.300 -0.712 0.000 1.024 174 V CB -0.545 30.545 31.823 -1.222 0.000 0.648 174 V HN 0.182 nan 8.190 nan 0.000 0.447 175 L N -0.549 120.424 121.223 -0.417 0.000 2.083 175 L HA -0.126 4.213 4.340 -0.000 0.000 0.209 175 L C 2.663 179.369 176.870 -0.273 0.000 1.083 175 L CA 1.334 55.991 54.840 -0.306 0.000 0.752 175 L CB -0.504 41.405 42.059 -0.250 0.000 0.899 175 L HN 0.211 nan 8.230 nan 0.000 0.433 176 R N -0.715 119.582 120.500 -0.339 0.000 2.307 176 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 176 R C 0.605 176.831 176.300 -0.123 0.000 1.000 176 R CA 0.156 56.012 56.100 -0.406 0.000 1.023 176 R CB -0.680 29.047 30.300 -0.954 0.000 0.908 176 R HN 0.225 nan 8.270 nan 0.000 0.473 177 T N 1.952 116.492 114.554 -0.023 0.000 2.946 177 T HA 0.025 4.375 4.350 -0.000 0.000 0.311 177 T C 0.338 175.071 174.700 0.055 0.000 1.063 177 T CA 0.338 62.490 62.100 0.085 0.000 1.139 177 T CB 0.347 69.229 68.868 0.024 0.000 0.994 177 T HN 0.173 nan 8.240 nan 0.000 0.547 178 R N 2.513 123.068 120.500 0.092 0.000 2.371 178 R HA 0.571 4.911 4.340 -0.000 0.000 0.312 178 R C -2.070 174.269 176.300 0.065 0.000 0.980 178 R CA -0.533 55.604 56.100 0.063 0.000 0.867 178 R CB 0.607 30.944 30.300 0.062 0.000 1.163 178 R HN 0.365 nan 8.270 nan 0.000 0.492 179 V N 4.588 124.540 119.914 0.062 0.000 2.524 179 V HA 0.328 4.448 4.120 -0.000 0.000 0.297 179 V C -0.312 175.814 176.094 0.053 0.000 1.035 179 V CA -1.010 61.325 62.300 0.058 0.000 0.867 179 V CB 1.669 33.533 31.823 0.069 0.000 1.004 179 V HN 0.776 nan 8.190 nan 0.000 0.426 180 K N 2.740 123.169 120.400 0.050 0.000 2.466 180 K HA 0.088 4.408 4.320 -0.000 0.000 0.278 180 K C 0.193 176.829 176.600 0.060 0.000 1.048 180 K CA 0.302 56.621 56.287 0.054 0.000 1.088 180 K CB 0.280 32.812 32.500 0.054 0.000 0.884 180 K HN 0.763 nan 8.250 nan 0.000 0.478 181 T N 3.592 118.185 114.554 0.066 0.000 2.851 181 T HA 0.118 4.468 4.350 -0.000 0.000 0.298 181 T C -0.109 174.648 174.700 0.094 0.000 0.977 181 T CA -0.304 61.839 62.100 0.072 0.000 1.126 181 T CB 0.868 69.778 68.868 0.070 0.000 0.916 181 T HN 0.714 nan 8.240 nan 0.000 0.529 182 T N 0.179 114.787 114.554 0.089 0.000 2.924 182 T HA 0.780 5.130 4.350 -0.000 0.000 0.291 182 T C 0.636 175.394 174.700 0.097 0.000 1.045 182 T CA -0.227 61.947 62.100 0.123 0.000 1.015 182 T CB 1.650 70.582 68.868 0.107 0.000 1.103 182 T HN 0.993 nan 8.240 nan 0.000 0.496 183 G N 1.208 110.095 108.800 0.145 0.000 2.575 183 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.267 183 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.267 183 G C -0.593 174.159 174.900 -0.247 0.000 1.264 183 G CA -0.005 45.030 45.100 -0.108 0.000 0.935 183 G HN 1.093 nan 8.290 nan 0.000 0.568 184 I N -0.066 120.315 120.570 -0.315 0.000 2.436 184 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 184 I C 0.156 176.272 176.117 -0.002 0.000 1.010 184 I CA -0.958 60.257 61.300 -0.142 0.000 1.098 184 I CB 1.990 39.876 38.000 -0.191 0.000 1.266 184 I HN 0.366 nan 8.210 nan 0.000 0.434 185 V N 5.741 125.691 119.914 0.060 0.000 2.439 185 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 185 V C 0.040 176.155 176.094 0.034 0.000 1.039 185 V CA -0.417 61.905 62.300 0.036 0.000 0.913 185 V CB 1.607 33.446 31.823 0.027 0.000 0.983 185 V HN 0.737 nan 8.190 nan 0.000 0.460 186 E N 3.124 123.289 120.200 -0.059 0.000 2.185 186 E HA 0.489 4.839 4.350 -0.000 0.000 0.261 186 E C -1.063 175.353 176.600 -0.306 0.000 0.879 186 E CA -0.414 55.818 56.400 -0.281 0.000 0.756 186 E CB 1.597 31.157 29.700 -0.232 0.000 1.152 186 E HN 0.689 nan 8.360 nan 0.000 0.416 187 T N 3.330 117.716 114.554 -0.279 0.000 2.918 187 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 187 T C -0.849 173.837 174.700 -0.023 0.000 1.026 187 T CA -0.493 61.536 62.100 -0.118 0.000 1.031 187 T CB 1.058 69.945 68.868 0.031 0.000 1.046 187 T HN 0.428 nan 8.240 nan 0.000 0.479 188 H N 0.838 119.893 119.070 -0.024 0.000 2.622 188 H HA 0.670 5.226 4.556 -0.000 0.000 0.363 188 H C -1.066 174.336 175.328 0.122 0.000 1.151 188 H CA -1.087 54.921 56.048 -0.066 0.000 1.184 188 H CB 1.679 31.411 29.762 -0.050 0.000 1.643 188 H HN 0.642 nan 8.280 nan 0.000 0.531 189 F N -1.317 118.727 119.950 0.157 0.000 2.740 189 F HA 0.312 4.839 4.527 -0.000 0.000 0.312 189 F C -1.705 174.207 175.800 0.187 0.000 1.121 189 F CA -0.913 57.149 58.000 0.104 0.000 0.977 189 F CB 0.767 39.753 39.000 -0.025 0.000 1.265 189 F HN 0.255 nan 8.300 nan 0.000 0.443 190 T N 3.631 118.428 114.554 0.405 0.000 2.794 190 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 190 T C -1.560 173.423 174.700 0.472 0.000 0.987 190 T CA -0.355 61.956 62.100 0.351 0.000 0.993 190 T CB 1.050 70.040 68.868 0.203 0.000 0.939 190 T HN 0.678 nan 8.240 nan 0.000 0.449 191 F N 2.224 122.356 119.950 0.303 0.000 2.581 191 F HA 0.414 4.941 4.527 -0.000 0.000 0.311 191 F C -0.242 175.715 175.800 0.262 0.000 1.113 191 F CA -1.240 56.911 58.000 0.252 0.000 0.935 191 F CB 1.205 40.227 39.000 0.037 0.000 1.232 191 F HN 0.526 nan 8.300 nan 0.000 0.445 192 K N 5.190 125.447 120.400 -0.238 0.000 3.730 192 K HA -0.247 4.073 4.320 -0.000 0.000 0.276 192 K C -0.484 176.036 176.600 -0.133 0.000 0.904 192 K CA 1.186 57.290 56.287 -0.305 0.000 0.741 192 K CB -1.101 31.066 32.500 -0.556 0.000 1.542 192 K HN 0.830 nan 8.250 nan 0.000 0.446 193 D N -1.202 119.149 120.400 -0.082 0.000 2.860 193 D HA -0.221 4.419 4.640 -0.000 0.000 0.229 193 D C -0.585 175.585 176.300 -0.217 0.000 1.169 193 D CA 1.235 55.155 54.000 -0.133 0.000 0.737 193 D CB -0.266 40.471 40.800 -0.106 0.000 1.080 193 D HN 0.168 nan 8.370 nan 0.000 0.424 194 L N 0.794 121.924 121.223 -0.154 0.000 2.362 194 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 194 L C -0.228 176.515 176.870 -0.212 0.000 0.998 194 L CA -0.784 53.920 54.840 -0.226 0.000 0.820 194 L CB 1.559 43.509 42.059 -0.182 0.000 1.270 194 L HN 0.001 nan 8.230 nan 0.000 0.415 195 H N 5.101 124.076 119.070 -0.158 0.000 2.820 195 H HA 0.245 4.801 4.556 -0.000 0.000 0.278 195 H C -0.773 174.354 175.328 -0.335 0.000 1.142 195 H CA -0.127 55.817 56.048 -0.173 0.000 1.346 195 H CB 0.017 29.666 29.762 -0.188 0.000 1.438 195 H HN 0.266 nan 8.280 nan 0.000 0.473 196 F N 2.148 121.881 119.950 -0.363 0.000 2.410 196 F HA 0.199 4.726 4.527 -0.000 0.000 0.348 196 F C 1.026 176.469 175.800 -0.595 0.000 1.106 196 F CA -0.253 57.388 58.000 -0.598 0.000 1.163 196 F CB 1.066 39.302 39.000 -1.272 0.000 1.129 196 F HN 0.226 nan 8.300 nan 0.000 0.516 197 K N 5.821 126.110 120.400 -0.186 0.000 2.527 197 K HA 0.382 4.701 4.320 -0.000 0.000 0.240 197 K C -0.950 175.520 176.600 -0.216 0.000 0.989 197 K CA -0.457 55.767 56.287 -0.106 0.000 0.985 197 K CB 0.787 33.304 32.500 0.028 0.000 1.221 197 K HN 0.768 nan 8.250 nan 0.000 0.458 198 M N 3.731 123.148 119.600 -0.305 0.000 2.342 198 M HA 0.453 4.933 4.480 -0.000 0.000 0.332 198 M C -1.484 174.457 176.300 -0.598 0.000 1.166 198 M CA -0.333 54.834 55.300 -0.221 0.000 1.086 198 M CB 0.654 33.272 32.600 0.030 0.000 1.541 198 M HN 0.486 nan 8.290 nan 0.000 0.462 199 F N 1.753 121.690 119.950 -0.022 0.000 2.557 199 F HA 0.322 4.849 4.527 -0.000 0.000 0.316 199 F C -0.770 174.993 175.800 -0.062 0.000 1.141 199 F CA -1.052 56.919 58.000 -0.048 0.000 0.922 199 F CB 1.480 40.386 39.000 -0.157 0.000 1.194 199 F HN 0.415 nan 8.300 nan 0.000 0.443 200 D N 2.808 123.300 120.400 0.153 0.000 2.344 200 D HA 0.492 5.132 4.640 -0.000 0.000 0.239 200 D C -1.277 175.105 176.300 0.136 0.000 1.064 200 D CA -0.271 53.787 54.000 0.096 0.000 0.829 200 D CB 1.804 42.638 40.800 0.056 0.000 1.129 200 D HN 0.218 nan 8.370 nan 0.000 0.506 201 V N 4.712 124.716 119.914 0.150 0.000 2.318 201 V HA 0.607 4.727 4.120 -0.000 0.000 0.271 201 V C 1.275 177.503 176.094 0.223 0.000 1.030 201 V CA -0.330 62.098 62.300 0.213 0.000 0.844 201 V CB 0.820 32.843 31.823 0.333 0.000 1.015 201 V HN 0.653 nan 8.190 nan 0.000 0.460 202 G N 3.196 112.122 108.800 0.210 0.000 2.928 202 G HA2 0.653 4.613 3.960 -0.000 0.000 0.163 202 G HA3 0.653 4.613 3.960 -0.000 0.000 0.163 202 G C 0.506 175.632 174.900 0.376 0.000 1.573 202 G CA 0.057 45.291 45.100 0.224 0.000 1.084 202 G HN 1.496 nan 8.290 nan 0.000 0.569 203 G N -2.097 106.914 108.800 0.352 0.000 2.846 203 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.660 203 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.660 203 G C -0.056 174.952 174.900 0.179 0.000 1.464 203 G CA -0.026 45.298 45.100 0.373 0.000 0.891 203 G HN 0.667 nan 8.290 nan 0.000 0.552 204 Q N 0.024 119.864 119.800 0.066 0.000 2.584 204 Q HA 0.233 4.572 4.340 -0.000 0.000 0.235 204 Q C 1.992 178.001 176.000 0.015 0.000 1.079 204 Q CA 0.197 56.014 55.803 0.024 0.000 0.977 204 Q CB 0.196 28.924 28.738 -0.017 0.000 1.293 204 Q HN 0.629 nan 8.270 nan 0.000 0.553 205 R N 1.049 121.565 120.500 0.026 0.000 2.094 205 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 205 R C 2.510 178.822 176.300 0.020 0.000 1.137 205 R CA 2.296 58.420 56.100 0.041 0.000 0.943 205 R CB -1.304 29.022 30.300 0.044 0.000 0.850 205 R HN 0.870 nan 8.270 nan 0.000 0.433 206 S N 1.607 117.294 115.700 -0.021 0.000 2.336 206 S HA -0.196 4.273 4.470 -0.000 0.000 0.214 206 S C 1.935 176.458 174.600 -0.128 0.000 1.032 206 S CA 1.531 59.706 58.200 -0.043 0.000 1.001 206 S CB -0.623 62.547 63.200 -0.050 0.000 0.953 206 S HN 0.581 nan 8.310 nan 0.000 0.430 207 E N 0.876 120.909 120.200 -0.279 0.000 2.171 207 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 207 E C 2.117 178.285 176.600 -0.720 0.000 0.997 207 E CA 1.301 57.328 56.400 -0.621 0.000 0.810 207 E CB -0.351 28.831 29.700 -0.863 0.000 0.738 207 E HN 0.683 nan 8.360 nan 0.000 0.467 208 R N 1.574 121.895 120.500 -0.299 0.000 2.062 208 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 208 R C 2.756 179.175 176.300 0.200 0.000 1.136 208 R CA 2.389 58.563 56.100 0.123 0.000 0.948 208 R CB -0.471 29.948 30.300 0.199 0.000 0.845 208 R HN 0.212 nan 8.270 nan 0.000 0.430 209 K N 1.728 122.210 120.400 0.136 0.000 2.113 209 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 209 K C 1.994 178.749 176.600 0.258 0.000 1.047 209 K CA 1.992 58.412 56.287 0.221 0.000 0.928 209 K CB -0.643 31.955 32.500 0.164 0.000 0.716 209 K HN 0.443 nan 8.250 nan 0.000 0.446 210 K N -1.639 118.817 120.400 0.093 0.000 2.167 210 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 210 K C 1.972 178.643 176.600 0.119 0.000 1.052 210 K CA 0.824 57.150 56.287 0.065 0.000 0.956 210 K CB -0.094 32.337 32.500 -0.114 0.000 0.735 210 K HN 0.611 nan 8.250 nan 0.000 0.451 211 W N 1.265 122.622 121.300 0.094 0.000 2.388 211 W HA -0.065 4.595 4.660 -0.000 0.000 0.294 211 W C 1.757 178.355 176.519 0.132 0.000 1.212 211 W CA 0.568 57.929 57.345 0.027 0.000 1.271 211 W CB -0.634 28.864 29.460 0.064 0.000 1.126 211 W HN 0.054 nan 8.180 nan 0.000 0.535 212 I N -0.554 120.354 120.570 0.564 0.000 2.208 212 I HA -0.383 3.787 4.170 -0.000 0.000 0.245 212 I C 2.645 179.090 176.117 0.547 0.000 1.097 212 I CA 1.711 63.410 61.300 0.665 0.000 1.363 212 I CB -0.835 37.545 38.000 0.634 0.000 1.051 212 I HN -0.039 nan 8.210 nan 0.000 0.413 213 H N 1.090 120.225 119.070 0.109 0.000 2.319 213 H HA -0.197 4.359 4.556 -0.000 0.000 0.297 213 H C 2.136 177.205 175.328 -0.432 0.000 1.097 213 H CA 1.769 57.454 56.048 -0.604 0.000 1.285 213 H CB -0.357 29.043 29.762 -0.603 0.000 1.368 213 H HN 0.368 nan 8.280 nan 0.000 0.495 214 C N 0.152 119.398 119.300 -0.089 0.000 2.511 214 C HA 0.041 4.501 4.460 -0.000 0.000 0.277 214 C C 1.938 176.825 174.990 -0.173 0.000 1.451 214 C CA -0.046 58.844 59.018 -0.213 0.000 1.735 214 C CB -2.153 25.427 27.740 -0.267 0.000 1.704 214 C HN 0.369 nan 8.230 nan 0.000 0.571 215 F N 0.638 120.611 119.950 0.037 0.000 2.684 215 F HA 0.233 4.760 4.527 -0.000 0.000 0.298 215 F C 1.213 177.169 175.800 0.260 0.000 1.120 215 F CA -0.256 57.812 58.000 0.114 0.000 1.332 215 F CB -0.045 39.063 39.000 0.180 0.000 0.986 215 F HN 0.243 nan 8.300 nan 0.000 0.524 216 E N 0.562 120.879 120.200 0.194 0.000 2.129 216 E HA 0.457 4.806 4.350 -0.000 0.000 0.283 216 E C 0.884 177.544 176.600 0.099 0.000 1.080 216 E CA 0.108 56.502 56.400 -0.011 0.000 0.867 216 E CB 0.403 29.914 29.700 -0.314 0.000 1.056 216 E HN 0.550 nan 8.360 nan 0.000 0.404 217 G N 0.995 109.933 108.800 0.230 0.000 2.155 217 G HA2 0.000 3.960 3.960 -0.000 0.000 0.135 217 G HA3 0.000 3.960 3.960 -0.000 0.000 0.135 217 G C 0.415 175.450 174.900 0.226 0.000 1.023 217 G CA 0.149 45.366 45.100 0.195 0.000 0.688 217 G HN 1.803 nan 8.290 nan 0.000 0.499 218 V N -1.863 118.242 119.914 0.319 0.000 2.732 218 V HA 0.711 4.831 4.120 -0.000 0.000 0.297 218 V C 1.632 177.823 176.094 0.161 0.000 1.060 218 V CA 0.779 63.211 62.300 0.221 0.000 1.038 218 V CB 0.945 32.873 31.823 0.175 0.000 1.003 218 V HN 0.215 nan 8.190 nan 0.000 0.481 219 T N 2.459 117.078 114.554 0.108 0.000 2.665 219 T HA 0.124 4.474 4.350 -0.000 0.000 0.268 219 T C 0.708 175.454 174.700 0.076 0.000 1.035 219 T CA 2.199 64.341 62.100 0.069 0.000 1.151 219 T CB -0.168 68.710 68.868 0.018 0.000 0.862 219 T HN 1.425 nan 8.240 nan 0.000 0.438 220 A N -0.488 122.376 122.820 0.074 0.000 2.606 220 A HA 0.747 5.067 4.320 -0.000 0.000 0.293 220 A C -1.671 175.921 177.584 0.012 0.000 1.082 220 A CA -0.753 51.322 52.037 0.063 0.000 0.685 220 A CB 1.323 20.372 19.000 0.082 0.000 1.284 220 A HN 0.283 nan 8.150 nan 0.000 0.408 221 I N 1.140 121.700 120.570 -0.017 0.000 2.533 221 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 221 I C -1.067 175.021 176.117 -0.048 0.000 1.056 221 I CA -0.320 60.932 61.300 -0.080 0.000 1.057 221 I CB 1.927 39.817 38.000 -0.184 0.000 1.240 221 I HN 0.497 nan 8.210 nan 0.000 0.423 222 I N 6.490 126.990 120.570 -0.117 0.000 2.371 222 I HA 0.239 4.409 4.170 -0.000 0.000 0.282 222 I C -0.692 175.299 176.117 -0.211 0.000 1.031 222 I CA -0.449 60.668 61.300 -0.304 0.000 1.180 222 I CB 0.885 38.546 38.000 -0.564 0.000 1.336 222 I HN 0.401 nan 8.210 nan 0.000 0.467 223 F N 6.578 126.404 119.950 -0.207 0.000 2.420 223 F HA 0.380 4.907 4.527 -0.000 0.000 0.352 223 F C 0.139 175.841 175.800 -0.163 0.000 1.108 223 F CA -0.177 57.767 58.000 -0.093 0.000 1.162 223 F CB 0.558 39.613 39.000 0.092 0.000 1.118 223 F HN 0.365 nan 8.300 nan 0.000 0.510 224 C N 5.707 124.764 119.300 -0.404 0.000 2.376 224 C HA 0.758 5.218 4.460 -0.000 0.000 0.335 224 C C -0.426 174.445 174.990 -0.200 0.000 1.229 224 C CA -0.933 57.974 59.018 -0.184 0.000 1.867 224 C CB 0.915 28.581 27.740 -0.122 0.000 2.319 224 C HN 0.594 nan 8.230 nan 0.000 0.515 225 V N 2.529 122.393 119.914 -0.083 0.000 2.577 225 V HA 0.617 4.737 4.120 -0.000 0.000 0.303 225 V C 0.211 176.264 176.094 -0.068 0.000 1.042 225 V CA -0.376 61.873 62.300 -0.084 0.000 0.872 225 V CB 1.672 33.285 31.823 -0.350 0.000 0.998 225 V HN 1.037 nan 8.190 nan 0.000 0.423 226 A N 4.925 127.741 122.820 -0.006 0.000 2.527 226 A HA 0.510 4.830 4.320 -0.000 0.000 0.313 226 A C 1.090 178.702 177.584 0.047 0.000 1.410 226 A CA -0.236 51.813 52.037 0.020 0.000 1.060 226 A CB -0.098 18.921 19.000 0.033 0.000 1.137 226 A HN 0.938 nan 8.150 nan 0.000 0.542 227 L N 2.295 123.525 121.223 0.012 0.000 2.081 227 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 227 L C 2.666 179.723 176.870 0.312 0.000 1.080 227 L CA 1.942 56.776 54.840 -0.010 0.000 0.754 227 L CB -0.300 41.587 42.059 -0.287 0.000 0.893 227 L HN 0.853 nan 8.230 nan 0.000 0.433 228 S N -1.780 114.113 115.700 0.321 0.000 2.595 228 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 228 S C 0.958 175.622 174.600 0.108 0.000 0.974 228 S CA 0.819 59.215 58.200 0.326 0.000 0.942 228 S CB -0.400 62.911 63.200 0.184 0.000 0.766 228 S HN 0.369 nan 8.310 nan 0.000 0.536 229 D N 0.914 121.385 120.400 0.119 0.000 2.328 229 D HA 0.122 4.762 4.640 -0.000 0.000 0.226 229 D C 1.208 177.515 176.300 0.011 0.000 1.066 229 D CA 0.055 54.069 54.000 0.023 0.000 0.861 229 D CB -0.306 40.526 40.800 0.053 0.000 0.912 229 D HN 0.763 nan 8.370 nan 0.000 0.521 230 Y N 0.856 121.202 120.300 0.077 0.000 2.200 230 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 230 Y C 1.542 177.422 175.900 -0.032 0.000 1.137 230 Y CA 1.248 59.359 58.100 0.019 0.000 1.163 230 Y CB -0.706 37.843 38.460 0.148 0.000 0.988 230 Y HN -0.104 nan 8.280 nan 0.000 0.518 231 D N 0.302 120.191 120.400 -0.852 0.000 2.349 231 D HA -0.009 4.631 4.640 -0.000 0.000 0.224 231 D C -0.026 176.106 176.300 -0.279 0.000 1.029 231 D CA 0.139 53.810 54.000 -0.549 0.000 0.879 231 D CB -0.134 40.197 40.800 -0.780 0.000 0.906 231 D HN 0.230 nan 8.370 nan 0.000 0.528 232 L N 1.442 122.532 121.223 -0.222 0.000 2.305 232 L HA 0.152 4.492 4.340 -0.000 0.000 0.281 232 L C 0.397 177.222 176.870 -0.075 0.000 1.085 232 L CA -0.819 53.942 54.840 -0.133 0.000 0.813 232 L CB 1.634 43.628 42.059 -0.107 0.000 1.157 232 L HN -0.120 nan 8.230 nan 0.000 0.436 233 V N 5.869 125.754 119.914 -0.049 0.000 2.224 233 V HA 0.280 4.400 4.120 -0.000 0.000 0.289 233 V C 0.073 176.167 176.094 0.000 0.000 1.518 233 V CA -0.104 62.186 62.300 -0.016 0.000 1.533 233 V CB -0.329 31.491 31.823 -0.005 0.000 1.460 233 V HN 0.443 nan 8.190 nan 0.000 0.515 241 N N 1.314 120.095 118.700 0.134 0.000 2.529 241 N HA 0.234 4.974 4.740 -0.000 0.000 0.278 241 N C 0.325 175.853 175.510 0.031 0.000 1.146 241 N CA 0.193 53.270 53.050 0.046 0.000 0.980 241 N CB 1.666 40.116 38.487 -0.062 0.000 1.124 241 N HN 0.689 nan 8.380 nan 0.000 0.458 242 R N 2.726 123.230 120.500 0.006 0.000 2.105 242 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 242 R C 1.972 178.308 176.300 0.061 0.000 1.135 242 R CA 1.813 57.934 56.100 0.036 0.000 0.967 242 R CB -0.283 30.029 30.300 0.020 0.000 0.861 242 R HN 0.667 nan 8.270 nan 0.000 0.442 243 M N -0.838 118.761 119.600 -0.002 0.000 2.132 243 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 243 M C 1.454 177.784 176.300 0.050 0.000 1.065 243 M CA 1.929 57.255 55.300 0.042 0.000 1.122 243 M CB -0.282 32.274 32.600 -0.073 0.000 1.365 243 M HN 0.334 nan 8.290 nan 0.000 0.411 244 H N -1.357 117.716 119.070 0.005 0.000 2.457 244 H HA -0.085 4.471 4.556 -0.000 0.000 0.294 244 H C 1.849 177.188 175.328 0.019 0.000 1.064 244 H CA 1.121 57.155 56.048 -0.023 0.000 1.330 244 H CB 0.166 29.904 29.762 -0.039 0.000 1.395 244 H HN 0.396 nan 8.280 nan 0.000 0.541 245 E N 0.347 120.652 120.200 0.175 0.000 2.047 245 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 245 E C 2.498 179.216 176.600 0.197 0.000 0.987 245 E CA 1.154 57.645 56.400 0.151 0.000 0.799 245 E CB -0.218 29.558 29.700 0.126 0.000 0.752 245 E HN 0.164 nan 8.360 nan 0.000 0.449 246 S N -0.835 115.017 115.700 0.254 0.000 2.370 246 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 246 S C 1.970 176.833 174.600 0.438 0.000 1.033 246 S CA 1.650 60.104 58.200 0.423 0.000 1.011 246 S CB -0.234 63.268 63.200 0.503 0.000 0.852 246 S HN 0.275 nan 8.310 nan 0.000 0.457 247 M N 0.780 120.469 119.600 0.148 0.000 2.065 247 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 247 M C 2.404 178.695 176.300 -0.015 0.000 1.069 247 M CA 1.945 57.111 55.300 -0.223 0.000 1.110 247 M CB -0.493 31.888 32.600 -0.365 0.000 1.328 247 M HN 0.278 nan 8.290 nan 0.000 0.405 248 K N 0.476 120.898 120.400 0.036 0.000 2.074 248 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 248 K C 1.886 178.520 176.600 0.055 0.000 1.048 248 K CA 1.493 57.796 56.287 0.028 0.000 0.926 248 K CB -0.216 32.312 32.500 0.046 0.000 0.713 248 K HN 0.129 nan 8.250 nan 0.000 0.444 249 L N 0.310 121.628 121.223 0.160 0.000 2.027 249 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 249 L C 2.036 178.997 176.870 0.152 0.000 1.074 249 L CA 1.526 56.506 54.840 0.232 0.000 0.745 249 L CB -0.658 41.654 42.059 0.422 0.000 0.898 249 L HN 0.198 nan 8.230 nan 0.000 0.433 250 F N 0.486 120.345 119.950 -0.152 0.000 2.171 250 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 250 F C 2.313 177.940 175.800 -0.288 0.000 1.090 250 F CA 1.832 59.475 58.000 -0.594 0.000 1.293 250 F CB -0.556 38.069 39.000 -0.625 0.000 1.013 250 F HN 0.311 nan 8.300 nan 0.000 0.486 251 D N -0.546 119.692 120.400 -0.270 0.000 2.104 251 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 251 D C 2.439 178.559 176.300 -0.300 0.000 0.994 251 D CA 1.750 55.571 54.000 -0.298 0.000 0.830 251 D CB -0.535 40.173 40.800 -0.154 0.000 0.959 251 D HN 0.325 nan 8.370 nan 0.000 0.452 252 S N -0.865 114.717 115.700 -0.198 0.000 2.348 252 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 252 S C 2.116 176.598 174.600 -0.196 0.000 1.033 252 S CA 1.155 59.248 58.200 -0.178 0.000 1.010 252 S CB -0.305 62.836 63.200 -0.098 0.000 0.891 252 S HN 0.247 nan 8.310 nan 0.000 0.442 253 I N 1.438 121.915 120.570 -0.155 0.000 2.179 253 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 253 I C 2.865 178.890 176.117 -0.154 0.000 1.088 253 I CA 0.883 62.149 61.300 -0.056 0.000 1.357 253 I CB -2.052 35.945 38.000 -0.006 0.000 1.051 253 I HN 0.488 nan 8.210 nan 0.000 0.409 254 C N 2.168 121.166 119.300 -0.503 0.000 2.413 254 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 254 C C 2.110 176.944 174.990 -0.259 0.000 1.228 254 C CA 1.066 59.774 59.018 -0.517 0.000 1.731 254 C CB -1.206 25.933 27.740 -1.000 0.000 2.042 254 C HN 0.514 nan 8.230 nan 0.000 0.468 255 N N 1.285 119.829 118.700 -0.261 0.000 2.327 255 N HA 0.066 4.806 4.740 -0.000 0.000 0.231 255 N C -0.400 175.000 175.510 -0.182 0.000 1.130 255 N CA 0.129 53.069 53.050 -0.183 0.000 0.845 255 N CB -0.571 37.808 38.487 -0.180 0.000 1.073 255 N HN 0.595 nan 8.380 nan 0.000 0.496 256 N N 1.349 119.942 118.700 -0.178 0.000 2.434 256 N HA 0.081 4.821 4.740 -0.000 0.000 0.272 256 N C 0.713 176.070 175.510 -0.255 0.000 1.040 256 N CA -0.162 52.695 53.050 -0.321 0.000 0.956 256 N CB 1.218 39.440 38.487 -0.442 0.000 1.108 256 N HN -0.166 nan 8.380 nan 0.000 0.481 257 K N 2.571 122.800 120.400 -0.285 0.000 2.218 257 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 257 K C 1.425 178.002 176.600 -0.038 0.000 1.046 257 K CA 1.371 57.587 56.287 -0.118 0.000 0.933 257 K CB -0.077 32.385 32.500 -0.063 0.000 0.728 257 K HN 0.600 nan 8.250 nan 0.000 0.454 258 W N 0.173 121.263 121.300 -0.350 0.000 2.338 258 W HA -0.085 4.575 4.660 -0.000 0.000 0.304 258 W C 0.360 176.507 176.519 -0.621 0.000 1.212 258 W CA 0.612 57.592 57.345 -0.608 0.000 1.264 258 W CB -0.998 27.821 29.460 -1.068 0.000 1.142 258 W HN -0.072 nan 8.180 nan 0.000 0.512 259 F N 0.454 120.528 119.950 0.208 0.000 2.344 259 F HA 0.312 4.839 4.527 -0.000 0.000 0.344 259 F C 0.976 176.815 175.800 0.064 0.000 1.140 259 F CA -0.371 57.708 58.000 0.131 0.000 1.256 259 F CB 0.033 39.101 39.000 0.115 0.000 1.573 259 F HN -0.361 nan 8.300 nan 0.000 0.547 260 T N -1.386 113.264 114.554 0.160 0.000 3.040 260 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 260 T C 0.460 175.226 174.700 0.109 0.000 1.058 260 T CA 0.492 62.653 62.100 0.102 0.000 0.988 260 T CB -0.018 68.883 68.868 0.055 0.000 0.993 260 T HN 0.284 nan 8.240 nan 0.000 0.519 261 D N 0.859 121.343 120.400 0.141 0.000 2.599 261 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 261 D C -0.423 175.972 176.300 0.159 0.000 1.313 261 D CA 0.005 54.081 54.000 0.126 0.000 0.815 261 D CB 0.801 41.661 40.800 0.100 0.000 1.077 261 D HN 0.090 nan 8.370 nan 0.000 0.492 262 T N 0.439 115.119 114.554 0.210 0.000 2.749 262 T HA 0.273 4.623 4.350 -0.000 0.000 0.287 262 T C 0.276 175.078 174.700 0.170 0.000 0.970 262 T CA -0.548 61.679 62.100 0.212 0.000 0.980 262 T CB 1.352 70.410 68.868 0.315 0.000 0.924 262 T HN -0.179 nan 8.240 nan 0.000 0.456 263 S N 4.316 120.112 115.700 0.160 0.000 2.519 263 S HA 0.097 4.567 4.470 -0.000 0.000 0.310 263 S C 0.634 175.361 174.600 0.213 0.000 1.201 263 S CA -0.507 57.829 58.200 0.227 0.000 1.179 263 S CB -0.393 62.908 63.200 0.169 0.000 1.104 263 S HN 0.455 nan 8.310 nan 0.000 0.527 264 I N 5.136 125.835 120.570 0.215 0.000 2.389 264 I HA 0.185 4.355 4.170 -0.000 0.000 0.295 264 I C 0.341 176.616 176.117 0.264 0.000 1.117 264 I CA 0.078 61.488 61.300 0.183 0.000 1.317 264 I CB -0.627 37.454 38.000 0.135 0.000 1.431 264 I HN 0.498 nan 8.210 nan 0.000 0.521 265 I N 6.957 127.660 120.570 0.222 0.000 2.359 265 I HA 0.244 4.414 4.170 -0.000 0.000 0.294 265 I C -0.288 175.908 176.117 0.131 0.000 0.987 265 I CA -0.845 60.594 61.300 0.232 0.000 1.225 265 I CB 1.970 40.053 38.000 0.137 0.000 1.366 265 I HN 0.291 nan 8.210 nan 0.000 0.466 266 L N 7.761 129.081 121.223 0.163 0.000 2.305 266 L HA 0.470 4.809 4.340 -0.000 0.000 0.284 266 L C -1.241 175.755 176.870 0.210 0.000 1.013 266 L CA 0.135 54.985 54.840 0.016 0.000 0.819 266 L CB 0.736 42.645 42.059 -0.249 0.000 1.227 266 L HN 0.323 nan 8.230 nan 0.000 0.417 267 F N 6.471 126.361 119.950 -0.099 0.000 2.313 267 F HA 0.319 4.846 4.527 -0.000 0.000 0.369 267 F C 0.129 175.790 175.800 -0.232 0.000 1.109 267 F CA -0.967 56.959 58.000 -0.124 0.000 1.132 267 F CB 0.943 39.901 39.000 -0.070 0.000 1.291 267 F HN 0.253 nan 8.300 nan 0.000 0.496 268 L N 4.106 125.210 121.223 -0.198 0.000 2.404 268 L HA 0.114 4.454 4.340 -0.000 0.000 0.277 268 L C 0.180 176.978 176.870 -0.119 0.000 1.184 268 L CA -0.175 54.473 54.840 -0.319 0.000 1.013 268 L CB -0.407 41.286 42.059 -0.610 0.000 1.318 268 L HN 0.561 nan 8.230 nan 0.000 0.435 269 N N 2.666 121.336 118.700 -0.049 0.000 2.413 269 N HA 0.180 4.920 4.740 -0.000 0.000 0.266 269 N C 0.010 175.540 175.510 0.033 0.000 1.238 269 N CA -0.313 52.741 53.050 0.007 0.000 0.972 269 N CB 0.630 39.140 38.487 0.037 0.000 1.210 269 N HN 0.308 nan 8.380 nan 0.000 0.547 270 K N -0.790 119.640 120.400 0.051 0.000 3.125 270 K HA -0.227 4.092 4.320 -0.000 0.000 0.268 270 K C 0.504 177.203 176.600 0.165 0.000 1.078 270 K CA 0.868 57.206 56.287 0.084 0.000 0.775 270 K CB -1.150 31.398 32.500 0.080 0.000 1.253 270 K HN 0.727 nan 8.250 nan 0.000 0.486 271 K N 0.227 120.736 120.400 0.182 0.000 2.147 271 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 271 K C 1.343 178.114 176.600 0.285 0.000 1.049 271 K CA 1.879 58.361 56.287 0.324 0.000 0.936 271 K CB -0.044 32.663 32.500 0.346 0.000 0.722 271 K HN 0.378 nan 8.250 nan 0.000 0.446 272 D N 2.301 122.785 120.400 0.139 0.000 2.097 272 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 272 D C 2.162 178.531 176.300 0.115 0.000 0.984 272 D CA 1.057 55.100 54.000 0.072 0.000 0.826 272 D CB -0.591 40.229 40.800 0.033 0.000 0.973 272 D HN 0.321 nan 8.370 nan 0.000 0.460 273 L N -0.889 120.419 121.223 0.142 0.000 2.201 273 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 273 L C 2.596 179.593 176.870 0.211 0.000 1.105 273 L CA 0.638 55.560 54.840 0.137 0.000 0.775 273 L CB -0.501 41.625 42.059 0.112 0.000 0.913 273 L HN -0.077 nan 8.230 nan 0.000 0.440 274 F N 1.188 121.230 119.950 0.152 0.000 2.084 274 F HA -0.229 4.298 4.527 -0.000 0.000 0.296 274 F C 2.583 178.522 175.800 0.233 0.000 1.111 274 F CA 1.941 60.086 58.000 0.241 0.000 1.224 274 F CB -0.191 38.980 39.000 0.285 0.000 0.991 274 F HN 0.076 nan 8.300 nan 0.000 0.471 275 E N 0.198 120.557 120.200 0.264 0.000 2.070 275 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 275 E C 1.979 178.571 176.600 -0.014 0.000 1.004 275 E CA 1.974 58.420 56.400 0.077 0.000 0.805 275 E CB -0.277 29.368 29.700 -0.093 0.000 0.744 275 E HN 0.612 nan 8.360 nan 0.000 0.451 276 E N -0.003 120.203 120.200 0.010 0.000 2.268 276 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 276 E C 1.953 178.545 176.600 -0.014 0.000 0.995 276 E CA 0.738 57.139 56.400 0.002 0.000 0.836 276 E CB 0.035 29.750 29.700 0.026 0.000 0.763 276 E HN 0.166 nan 8.360 nan 0.000 0.491 277 K N 0.699 121.086 120.400 -0.022 0.000 2.202 277 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 277 K C 2.075 178.661 176.600 -0.022 0.000 1.051 277 K CA 0.156 56.430 56.287 -0.022 0.000 0.977 277 K CB 0.131 32.639 32.500 0.012 0.000 0.792 277 K HN -0.016 nan 8.250 nan 0.000 0.469 278 I N 3.017 123.482 120.570 -0.176 0.000 2.454 278 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 278 I C 1.606 177.658 176.117 -0.109 0.000 1.156 278 I CA 1.504 62.649 61.300 -0.259 0.000 1.433 278 I CB -0.097 37.520 38.000 -0.639 0.000 1.082 278 I HN 0.144 nan 8.210 nan 0.000 0.432 279 K N -0.054 120.303 120.400 -0.072 0.000 2.555 279 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 279 K C 1.431 178.022 176.600 -0.016 0.000 1.032 279 K CA 1.113 57.380 56.287 -0.033 0.000 1.004 279 K CB -0.296 32.189 32.500 -0.024 0.000 0.804 279 K HN 0.366 nan 8.250 nan 0.000 0.496 280 K N 0.877 121.271 120.400 -0.009 0.000 2.567 280 K HA 0.115 4.435 4.320 -0.000 0.000 0.199 280 K C 0.753 177.364 176.600 0.019 0.000 1.412 280 K CA 0.350 56.636 56.287 -0.001 0.000 1.020 280 K CB 0.703 33.194 32.500 -0.015 0.000 1.487 280 K HN 0.136 nan 8.250 nan 0.000 0.531 281 S N 2.453 118.184 115.700 0.052 0.000 2.462 281 S HA 0.522 4.992 4.470 -0.000 0.000 0.294 281 S C -2.892 171.821 174.600 0.189 0.000 1.144 281 S CA -2.023 56.244 58.200 0.111 0.000 1.088 281 S CB 1.537 64.783 63.200 0.076 0.000 1.009 281 S HN 0.305 nan 8.310 nan 0.000 0.484 282 P HA 0.132 nan 4.420 nan 0.000 0.282 282 P C 0.829 178.219 177.300 0.149 0.000 1.274 282 P CA -0.496 62.677 63.100 0.121 0.000 0.770 282 P CB 1.052 32.813 31.700 0.101 0.000 0.867 283 L N 4.888 126.081 121.223 -0.049 0.000 2.263 283 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 283 L C 2.104 179.018 176.870 0.074 0.000 1.111 283 L CA 2.727 57.458 54.840 -0.182 0.000 0.773 283 L CB -1.553 40.199 42.059 -0.513 0.000 0.906 283 L HN 0.437 nan 8.230 nan 0.000 0.439 284 T N -3.062 111.586 114.554 0.156 0.000 2.803 284 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 284 T C 1.973 176.770 174.700 0.161 0.000 1.052 284 T CA 1.699 63.919 62.100 0.199 0.000 1.136 284 T CB -0.898 68.069 68.868 0.165 0.000 0.864 284 T HN 0.448 nan 8.240 nan 0.000 0.467 285 I N 0.726 121.388 120.570 0.152 0.000 2.145 285 I HA -0.243 3.927 4.170 -0.000 0.000 0.244 285 I C 3.008 179.169 176.117 0.074 0.000 1.075 285 I CA 1.567 62.937 61.300 0.117 0.000 1.332 285 I CB -0.535 37.542 38.000 0.129 0.000 1.033 285 I HN 0.494 nan 8.210 nan 0.000 0.410 286 C N -0.424 118.914 119.300 0.063 0.000 2.519 286 C HA -0.025 4.435 4.460 -0.000 0.000 0.281 286 C C 0.845 175.637 174.990 -0.330 0.000 1.331 286 C CA -0.060 58.830 59.018 -0.214 0.000 1.725 286 C CB -0.530 27.039 27.740 -0.285 0.000 2.079 286 C HN 0.340 nan 8.230 nan 0.000 0.496 287 Y N 1.762 122.159 120.300 0.162 0.000 2.555 287 Y HA 0.358 4.908 4.550 -0.000 0.000 0.326 287 Y C -1.525 174.508 175.900 0.221 0.000 0.984 287 Y CA -2.501 55.751 58.100 0.254 0.000 1.298 287 Y CB 0.657 39.334 38.460 0.363 0.000 1.094 287 Y HN 0.252 nan 8.280 nan 0.000 0.500 288 P HA -0.163 nan 4.420 nan 0.000 0.221 288 P C 0.550 177.972 177.300 0.203 0.000 1.150 288 P CA 1.303 64.530 63.100 0.211 0.000 0.800 288 P CB 0.475 32.268 31.700 0.155 0.000 0.787 289 E N -0.406 119.949 120.200 0.258 0.000 2.365 289 E HA -0.105 4.245 4.350 -0.000 0.000 0.188 289 E C -0.320 176.390 176.600 0.183 0.000 1.102 289 E CA -0.653 55.869 56.400 0.202 0.000 0.927 289 E CB -1.292 28.538 29.700 0.217 0.000 1.073 289 E HN 0.394 nan 8.360 nan 0.000 0.467 290 Y N 0.745 121.039 120.300 -0.009 0.000 2.404 290 Y HA 0.455 5.005 4.550 -0.000 0.000 0.344 290 Y C 1.051 176.822 175.900 -0.215 0.000 0.970 290 Y CA -0.351 57.566 58.100 -0.304 0.000 1.180 290 Y CB 1.264 39.485 38.460 -0.398 0.000 1.138 290 Y HN 0.029 nan 8.280 nan 0.000 0.510 291 A N 4.510 126.882 122.820 -0.747 0.000 2.147 291 A HA 0.249 4.568 4.320 -0.000 0.000 0.211 291 A C 1.441 178.547 177.584 -0.796 0.000 1.160 291 A CA 0.589 52.279 52.037 -0.579 0.000 0.781 291 A CB -0.752 18.058 19.000 -0.317 0.000 0.842 291 A HN 0.909 nan 8.150 nan 0.000 0.475 292 G N 0.167 108.075 108.800 -1.487 0.000 2.590 292 G HA2 0.347 4.307 3.960 -0.000 0.000 0.276 292 G HA3 0.347 4.307 3.960 -0.000 0.000 0.276 292 G C 0.391 174.982 174.900 -0.515 0.000 1.337 292 G CA 0.460 44.991 45.100 -0.948 0.000 1.030 292 G HN 0.771 nan 8.290 nan 0.000 0.534 293 S N -1.051 114.607 115.700 -0.071 0.000 2.651 293 S HA 0.326 4.796 4.470 -0.000 0.000 0.291 293 S C -0.020 174.686 174.600 0.177 0.000 1.141 293 S CA -1.002 57.229 58.200 0.052 0.000 1.027 293 S CB 1.578 64.784 63.200 0.010 0.000 1.043 293 S HN 0.458 nan 8.310 nan 0.000 0.530 294 N N 2.743 121.505 118.700 0.103 0.000 3.103 294 N HA 0.142 4.882 4.740 -0.000 0.000 0.305 294 N C -0.265 175.246 175.510 0.001 0.000 1.232 294 N CA 0.116 53.188 53.050 0.037 0.000 1.190 294 N CB -0.057 38.438 38.487 0.014 0.000 1.461 294 N HN 0.843 nan 8.380 nan 0.000 0.538 295 T N -3.064 111.502 114.554 0.020 0.000 2.893 295 T HA 0.174 4.524 4.350 -0.000 0.000 0.293 295 T C 1.025 175.758 174.700 0.054 0.000 1.027 295 T CA -0.825 61.295 62.100 0.034 0.000 0.988 295 T CB 1.614 70.511 68.868 0.048 0.000 1.043 295 T HN 0.212 nan 8.240 nan 0.000 0.461 296 Y N 2.254 122.540 120.300 -0.024 0.000 2.002 296 Y HA -0.272 4.278 4.550 -0.000 0.000 0.268 296 Y C 2.383 178.329 175.900 0.076 0.000 1.177 296 Y CA 2.688 60.822 58.100 0.057 0.000 1.111 296 Y CB -0.292 38.192 38.460 0.040 0.000 0.952 296 Y HN 0.979 nan 8.280 nan 0.000 0.491 297 E N -0.181 120.029 120.200 0.017 0.000 2.048 297 E HA -0.361 3.989 4.350 -0.000 0.000 0.202 297 E C 2.316 178.827 176.600 -0.149 0.000 1.021 297 E CA 1.991 58.317 56.400 -0.124 0.000 0.825 297 E CB -0.435 29.274 29.700 0.014 0.000 0.756 297 E HN 0.743 nan 8.360 nan 0.000 0.454 298 E N -0.441 119.744 120.200 -0.025 0.000 2.028 298 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 298 E C 2.029 178.676 176.600 0.078 0.000 0.988 298 E CA 0.963 57.393 56.400 0.050 0.000 0.799 298 E CB -0.213 29.553 29.700 0.111 0.000 0.755 298 E HN 0.369 nan 8.360 nan 0.000 0.447 299 A N 1.337 124.181 122.820 0.039 0.000 1.883 299 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 299 A C 2.405 179.995 177.584 0.009 0.000 1.186 299 A CA 2.116 54.125 52.037 -0.046 0.000 0.624 299 A CB -0.963 18.005 19.000 -0.054 0.000 0.822 299 A HN 0.424 nan 8.150 nan 0.000 0.444 300 A N -0.087 122.677 122.820 -0.094 0.000 1.865 300 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 300 A C 2.569 180.112 177.584 -0.069 0.000 1.191 300 A CA 2.606 54.456 52.037 -0.312 0.000 0.623 300 A CB -1.263 17.208 19.000 -0.882 0.000 0.826 300 A HN 1.232 nan 8.150 nan 0.000 0.444 301 A N -1.676 121.086 122.820 -0.097 0.000 1.917 301 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 301 A C 2.172 179.815 177.584 0.099 0.000 1.182 301 A CA 1.956 54.018 52.037 0.042 0.000 0.633 301 A CB -0.887 18.122 19.000 0.015 0.000 0.819 301 A HN 0.744 nan 8.150 nan 0.000 0.448 302 Y N 0.328 120.611 120.300 -0.028 0.000 2.114 302 Y HA -0.190 4.359 4.550 -0.000 0.000 0.284 302 Y C 2.115 177.943 175.900 -0.119 0.000 1.143 302 Y CA 1.696 59.762 58.100 -0.055 0.000 1.135 302 Y CB -0.363 38.048 38.460 -0.081 0.000 0.980 302 Y HN 0.278 nan 8.280 nan 0.000 0.499 303 I N 0.279 120.819 120.570 -0.050 0.000 2.151 303 I HA -0.425 3.745 4.170 -0.000 0.000 0.243 303 I C 2.629 178.760 176.117 0.024 0.000 1.080 303 I CA 2.091 63.382 61.300 -0.015 0.000 1.339 303 I CB -0.611 37.405 38.000 0.026 0.000 1.039 303 I HN 0.359 nan 8.210 nan 0.000 0.409 304 Q N 0.160 119.956 119.800 -0.006 0.000 2.135 304 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 304 Q C 2.474 178.456 176.000 -0.031 0.000 0.981 304 Q CA 2.208 57.986 55.803 -0.043 0.000 0.856 304 Q CB -0.269 28.491 28.738 0.036 0.000 0.902 304 Q HN 0.631 nan 8.270 nan 0.000 0.425 305 C N 0.621 119.863 119.300 -0.097 0.000 2.462 305 C HA -0.103 4.357 4.460 -0.000 0.000 0.278 305 C C 2.660 177.536 174.990 -0.190 0.000 1.253 305 C CA 1.045 59.972 59.018 -0.152 0.000 1.713 305 C CB -0.707 26.893 27.740 -0.233 0.000 2.049 305 C HN 0.623 nan 8.230 nan 0.000 0.477 306 Q N -0.285 119.304 119.800 -0.352 0.000 2.197 306 Q HA -0.167 4.173 4.340 -0.000 0.000 0.207 306 Q C 1.801 177.713 176.000 -0.148 0.000 0.984 306 Q CA 1.806 57.413 55.803 -0.327 0.000 0.869 306 Q CB -0.664 27.761 28.738 -0.523 0.000 0.906 306 Q HN 0.765 nan 8.270 nan 0.000 0.426 307 F N 0.864 120.744 119.950 -0.117 0.000 2.179 307 F HA -0.026 4.501 4.527 -0.000 0.000 0.292 307 F C 2.239 178.071 175.800 0.054 0.000 1.089 307 F CA 0.854 58.828 58.000 -0.042 0.000 1.295 307 F CB -0.118 38.738 39.000 -0.241 0.000 1.041 307 F HN 0.101 nan 8.300 nan 0.000 0.487 308 E N -0.058 120.238 120.200 0.161 0.000 2.204 308 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 308 E C 1.290 177.922 176.600 0.052 0.000 0.990 308 E CA 1.412 57.879 56.400 0.112 0.000 0.821 308 E CB -0.282 29.434 29.700 0.026 0.000 0.750 308 E HN 0.397 nan 8.360 nan 0.000 0.477 309 D N 0.454 120.854 120.400 0.000 0.000 2.264 309 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 309 D C 1.642 177.922 176.300 -0.033 0.000 0.966 309 D CA 0.532 54.511 54.000 -0.034 0.000 0.864 309 D CB 0.064 40.821 40.800 -0.071 0.000 0.933 309 D HN 0.108 nan 8.370 nan 0.000 0.499 310 L N 0.118 121.331 121.223 -0.017 0.000 2.201 310 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 310 L C 0.910 177.729 176.870 -0.085 0.000 1.105 310 L CA 0.146 54.954 54.840 -0.054 0.000 0.775 310 L CB -0.592 41.440 42.059 -0.045 0.000 0.913 310 L HN 0.024 nan 8.230 nan 0.000 0.440 311 N N 1.212 119.878 118.700 -0.056 0.000 2.429 311 N HA -0.064 4.676 4.740 -0.000 0.000 0.271 311 N C 0.731 176.196 175.510 -0.076 0.000 1.272 311 N CA 0.594 53.590 53.050 -0.089 0.000 0.921 311 N CB 0.724 39.184 38.487 -0.045 0.000 1.128 311 N HN 0.085 nan 8.380 nan 0.000 0.481 312 K N 3.089 123.435 120.400 -0.090 0.000 2.076 312 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 312 K C 1.125 177.692 176.600 -0.056 0.000 1.051 312 K CA 1.200 57.445 56.287 -0.070 0.000 0.949 312 K CB 0.074 32.528 32.500 -0.077 0.000 0.726 312 K HN 0.551 nan 8.250 nan 0.000 0.443 313 R N 2.288 122.754 120.500 -0.057 0.000 4.263 313 R HA 0.102 4.442 4.340 -0.000 0.000 0.248 313 R C 0.799 177.077 176.300 -0.038 0.000 1.796 313 R CA 0.128 56.203 56.100 -0.042 0.000 1.518 313 R CB -1.235 29.042 30.300 -0.037 0.000 1.342 313 R HN 0.222 nan 8.270 nan 0.000 0.706 314 K N 0.184 120.561 120.400 -0.039 0.000 2.173 314 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 314 K C 0.540 177.121 176.600 -0.031 0.000 1.046 314 K CA 1.774 58.038 56.287 -0.038 0.000 0.929 314 K CB 0.258 32.737 32.500 -0.035 0.000 0.720 314 K HN 0.440 nan 8.250 nan 0.000 0.453 315 D N -0.674 119.712 120.400 -0.023 0.000 2.323 315 D HA -0.036 4.604 4.640 -0.000 0.000 0.209 315 D C 1.439 177.733 176.300 -0.010 0.000 0.973 315 D CA 0.918 54.909 54.000 -0.015 0.000 0.874 315 D CB 0.208 41.001 40.800 -0.012 0.000 0.930 315 D HN 0.122 nan 8.370 nan 0.000 0.521 316 T N -0.038 114.509 114.554 -0.012 0.000 2.988 316 T HA 0.053 4.403 4.350 -0.000 0.000 0.240 316 T C 0.802 175.503 174.700 0.002 0.000 1.014 316 T CA 0.341 62.440 62.100 -0.003 0.000 1.155 316 T CB 0.489 69.355 68.868 -0.004 0.000 0.872 316 T HN 0.178 nan 8.240 nan 0.000 0.440 317 K N 1.458 121.852 120.400 -0.011 0.000 2.371 317 K HA 0.674 4.994 4.320 -0.000 0.000 0.251 317 K C -1.111 175.452 176.600 -0.061 0.000 0.934 317 K CA -0.892 55.388 56.287 -0.012 0.000 0.798 317 K CB 2.530 35.034 32.500 0.006 0.000 1.204 317 K HN 0.038 nan 8.250 nan 0.000 0.427 318 E N 3.082 123.213 120.200 -0.116 0.000 2.202 318 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 318 E C -1.054 175.269 176.600 -0.462 0.000 0.951 318 E CA -0.942 55.286 56.400 -0.286 0.000 0.813 318 E CB 1.176 30.655 29.700 -0.368 0.000 1.151 318 E HN 0.604 nan 8.360 nan 0.000 0.398 319 I N 4.196 124.530 120.570 -0.394 0.000 2.321 319 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 319 I C -1.056 174.827 176.117 -0.390 0.000 0.998 319 I CA -0.726 60.415 61.300 -0.266 0.000 1.227 319 I CB 0.676 38.667 38.000 -0.013 0.000 1.368 319 I HN 0.520 nan 8.210 nan 0.000 0.466 320 Y N 4.655 125.009 120.300 0.089 0.000 2.454 320 Y HA 0.334 4.884 4.550 -0.000 0.000 0.345 320 Y C 0.638 176.603 175.900 0.110 0.000 0.970 320 Y CA -0.540 57.608 58.100 0.080 0.000 1.204 320 Y CB 0.845 39.398 38.460 0.155 0.000 1.122 320 Y HN 0.407 nan 8.280 nan 0.000 0.514 321 T N 3.222 117.801 114.554 0.041 0.000 2.925 321 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 321 T C -1.017 173.565 174.700 -0.197 0.000 1.021 321 T CA -0.822 61.263 62.100 -0.026 0.000 1.042 321 T CB 0.739 69.484 68.868 -0.206 0.000 1.037 321 T HN 0.482 nan 8.240 nan 0.000 0.481 322 H N -0.121 118.866 119.070 -0.139 0.000 3.029 322 H HA 0.426 4.982 4.556 -0.000 0.000 0.358 322 H C -1.350 173.787 175.328 -0.318 0.000 1.129 322 H CA -0.690 55.275 56.048 -0.138 0.000 1.230 322 H CB 0.633 30.322 29.762 -0.122 0.000 1.827 322 H HN 0.449 nan 8.280 nan 0.000 0.530 323 F N 1.846 121.817 119.950 0.036 0.000 2.411 323 F HA 0.474 5.001 4.527 -0.000 0.000 0.350 323 F C 0.891 176.668 175.800 -0.038 0.000 1.114 323 F CA -0.330 57.666 58.000 -0.005 0.000 1.135 323 F CB 1.288 40.310 39.000 0.037 0.000 1.120 323 F HN 0.523 nan 8.300 nan 0.000 0.495 324 T N -0.525 114.048 114.554 0.031 0.000 2.916 324 T HA 0.500 4.850 4.350 -0.000 0.000 0.292 324 T C -1.188 173.511 174.700 -0.002 0.000 1.064 324 T CA -0.954 61.107 62.100 -0.064 0.000 1.011 324 T CB 1.627 70.314 68.868 -0.302 0.000 1.152 324 T HN 0.715 nan 8.240 nan 0.000 0.510 325 C N 2.386 121.673 119.300 -0.023 0.000 2.647 325 C HA 0.780 5.240 4.460 -0.000 0.000 0.273 325 C C 1.888 176.851 174.990 -0.045 0.000 1.088 325 C CA 0.003 59.015 59.018 -0.010 0.000 1.529 325 C CB -1.373 26.366 27.740 -0.001 0.000 1.810 325 C HN 1.137 nan 8.230 nan 0.000 0.422 326 A N 3.443 126.237 122.820 -0.043 0.000 1.927 326 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 326 A C 2.265 179.805 177.584 -0.074 0.000 1.185 326 A CA 2.953 54.961 52.037 -0.049 0.000 0.639 326 A CB -0.954 18.036 19.000 -0.017 0.000 0.820 326 A HN 1.202 nan 8.150 nan 0.000 0.451 327 T N -2.419 112.084 114.554 -0.086 0.000 2.962 327 T HA -0.059 4.291 4.350 -0.000 0.000 0.270 327 T C 0.728 175.365 174.700 -0.105 0.000 1.088 327 T CA 0.835 62.863 62.100 -0.121 0.000 1.127 327 T CB -0.355 68.415 68.868 -0.163 0.000 0.883 327 T HN 0.423 nan 8.240 nan 0.000 0.493 328 D N 1.763 122.117 120.400 -0.077 0.000 2.374 328 D HA 0.134 4.774 4.640 -0.000 0.000 0.240 328 D C 0.759 177.013 176.300 -0.077 0.000 1.229 328 D CA 0.044 54.008 54.000 -0.061 0.000 0.895 328 D CB 1.249 42.031 40.800 -0.030 0.000 1.046 328 D HN 0.154 nan 8.370 nan 0.000 0.498 329 T N 3.560 118.056 114.554 -0.096 0.000 2.652 329 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 329 T C 1.830 176.440 174.700 -0.151 0.000 1.039 329 T CA 0.767 62.788 62.100 -0.132 0.000 1.153 329 T CB 0.158 68.943 68.868 -0.138 0.000 0.863 329 T HN 0.309 nan 8.240 nan 0.000 0.428 330 K N 1.431 121.753 120.400 -0.129 0.000 2.044 330 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 330 K C 2.259 178.803 176.600 -0.093 0.000 1.049 330 K CA 1.229 57.411 56.287 -0.177 0.000 0.927 330 K CB -0.887 31.563 32.500 -0.083 0.000 0.713 330 K HN 0.465 nan 8.250 nan 0.000 0.443 331 N N 0.471 119.198 118.700 0.044 0.000 2.043 331 N HA -0.154 4.585 4.740 -0.000 0.000 0.193 331 N C 1.720 177.265 175.510 0.057 0.000 1.037 331 N CA 1.734 54.866 53.050 0.136 0.000 0.851 331 N CB 0.080 38.601 38.487 0.057 0.000 1.027 331 N HN -0.093 nan 8.380 nan 0.000 0.422 332 V N 1.311 121.193 119.914 -0.052 0.000 2.490 332 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 332 V C 2.595 178.652 176.094 -0.062 0.000 1.061 332 V CA 1.688 63.934 62.300 -0.090 0.000 1.064 332 V CB -0.697 31.054 31.823 -0.120 0.000 0.670 332 V HN 0.451 nan 8.190 nan 0.000 0.461 333 Q N -0.455 119.261 119.800 -0.140 0.000 2.049 333 Q HA -0.166 4.174 4.340 -0.000 0.000 0.198 333 Q C 2.232 178.214 176.000 -0.030 0.000 0.971 333 Q CA 1.773 57.463 55.803 -0.188 0.000 0.833 333 Q CB -0.203 28.318 28.738 -0.362 0.000 0.896 333 Q HN 0.608 nan 8.270 nan 0.000 0.434 334 F N -0.114 119.833 119.950 -0.006 0.000 2.065 334 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 334 F C 2.367 178.201 175.800 0.057 0.000 1.112 334 F CA 1.161 59.181 58.000 0.034 0.000 1.212 334 F CB -0.211 38.803 39.000 0.022 0.000 0.975 334 F HN -0.023 nan 8.300 nan 0.000 0.476 335 V N -0.494 119.554 119.914 0.224 0.000 2.287 335 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 335 V C 1.968 178.083 176.094 0.034 0.000 1.053 335 V CA 1.909 64.246 62.300 0.061 0.000 1.027 335 V CB -0.810 30.883 31.823 -0.218 0.000 0.646 335 V HN 0.298 nan 8.190 nan 0.000 0.447 336 F N 1.145 121.080 119.950 -0.026 0.000 2.293 336 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 336 F C 1.999 177.908 175.800 0.181 0.000 1.086 336 F CA 1.712 59.736 58.000 0.039 0.000 1.375 336 F CB -0.320 38.649 39.000 -0.051 0.000 1.045 336 F HN 0.256 nan 8.300 nan 0.000 0.516 337 D N -0.194 120.345 120.400 0.231 0.000 2.097 337 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 337 D C 2.338 178.736 176.300 0.163 0.000 0.989 337 D CA 1.509 55.705 54.000 0.326 0.000 0.827 337 D CB -0.189 40.807 40.800 0.327 0.000 0.966 337 D HN 0.258 nan 8.370 nan 0.000 0.456 338 A N -0.196 122.718 122.820 0.156 0.000 1.877 338 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 338 A C 2.471 180.106 177.584 0.085 0.000 1.186 338 A CA 1.515 53.652 52.037 0.167 0.000 0.620 338 A CB -0.946 18.259 19.000 0.341 0.000 0.822 338 A HN 0.211 nan 8.150 nan 0.000 0.443 339 V N 0.014 119.919 119.914 -0.015 0.000 2.332 339 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 339 V C 2.771 178.758 176.094 -0.178 0.000 1.055 339 V CA 2.578 64.805 62.300 -0.122 0.000 1.038 339 V CB -1.305 30.364 31.823 -0.257 0.000 0.651 339 V HN 0.659 nan 8.190 nan 0.000 0.450 340 T N -0.421 113.985 114.554 -0.247 0.000 2.595 340 T HA -0.222 4.128 4.350 -0.000 0.000 0.264 340 T C 1.662 176.335 174.700 -0.044 0.000 1.058 340 T CA 1.722 63.788 62.100 -0.057 0.000 1.166 340 T CB -0.527 68.367 68.868 0.044 0.000 0.863 340 T HN 0.491 nan 8.240 nan 0.000 0.415 341 D N 0.907 121.281 120.400 -0.044 0.000 2.204 341 D HA -0.134 4.506 4.640 -0.000 0.000 0.189 341 D C 2.289 178.542 176.300 -0.078 0.000 1.006 341 D CA 1.187 55.158 54.000 -0.048 0.000 0.855 341 D CB -0.799 39.992 40.800 -0.014 0.000 0.946 341 D HN 0.206 nan 8.370 nan 0.000 0.448 342 V N 1.463 121.305 119.914 -0.119 0.000 2.255 342 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 342 V C 2.654 178.628 176.094 -0.201 0.000 1.051 342 V CA 1.314 63.471 62.300 -0.239 0.000 1.018 342 V CB -0.474 31.058 31.823 -0.484 0.000 0.641 342 V HN 0.207 nan 8.190 nan 0.000 0.445 343 I N -0.317 120.165 120.570 -0.147 0.000 2.151 343 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 343 I C 2.344 178.412 176.117 -0.082 0.000 1.080 343 I CA 2.023 63.268 61.300 -0.091 0.000 1.339 343 I CB -0.385 37.595 38.000 -0.032 0.000 1.039 343 I HN 0.271 nan 8.210 nan 0.000 0.409 344 I N 0.585 121.108 120.570 -0.077 0.000 2.118 344 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 344 I C 2.575 178.656 176.117 -0.060 0.000 1.070 344 I CA 1.698 62.954 61.300 -0.074 0.000 1.327 344 I CB -0.518 37.439 38.000 -0.072 0.000 1.034 344 I HN 0.218 nan 8.210 nan 0.000 0.405 345 K N 0.728 121.092 120.400 -0.059 0.000 2.002 345 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 345 K C 1.762 178.346 176.600 -0.027 0.000 1.048 345 K CA 1.800 58.064 56.287 -0.039 0.000 0.930 345 K CB -0.394 32.085 32.500 -0.035 0.000 0.714 345 K HN 0.198 nan 8.250 nan 0.000 0.438 346 N N 0.779 119.457 118.700 -0.036 0.000 2.586 346 N HA -0.097 4.643 4.740 -0.000 0.000 0.191 346 N C -0.197 175.314 175.510 0.001 0.000 1.085 346 N CA 0.880 53.928 53.050 -0.003 0.000 0.921 346 N CB -0.106 38.379 38.487 -0.004 0.000 0.954 346 N HN 0.259 nan 8.380 nan 0.000 0.448 347 N N 0.000 118.689 118.700 -0.018 0.000 1.763 347 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 347 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 347 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667